49787212
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9.0327
8.0622
11.9121
6.3301
9.8418
6.3301
6.3301
4.5981
3.732
10.4176
10.3131
11.2266
10.0109
10.5109
8.9282
11.5054
7.1962
5.4641
6.3301
5.4641
7.1962
8.0622
7.1962
7.1962
5.4641
5.4641
4.5981
3.732
2.866
2.866
2
2
2.866
9.8052
9.6946
10.4631
11.5733
11.6726
11.4622
12.107
4.8535
5.252
7.4082
7.8067
5.252
4.8535
7.8067
7.4082
8.6728
8.2742
7.7331
4.9272
4.0611
4.8101
5.2087
2.866
1.4631
1.4631
2.246
2.866
3.486
-2.6893
-1.1948
-1.0131
4.8052
-1.288
2.8052
-0.1948
-0.1948
-2.6948
-3.8107
-4.8052
-4.3985
-2.8972
-2.0312
-1.6948
-1.9266
3.3052
3.3052
1.8052
4.3052
4.3052
-0.1948
0.3052
1.3052
1.3052
0.3052
-1.1948
-1.6948
-1.1948
-3.1948
-1.6948
-2.6948
-4.1948
-3.9077
-4.8485
-5.4068
-4.9125
-3.9678
-2.5451
-2.0766
3.4129
2.7226
2.7226
3.4129
4.8879
4.1976
4.1976
4.8879
-0.3024
0.3879
1.6152
1.6152
0.1152
-1.7774
-1.0871
-0.5747
-1.3848
-3.0048
-4.1948
-4.8148
-4.1948
8
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8
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1
1
5
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7
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9
13
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0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
611
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BA1006000000000000000000018000001600000002C58B000000000000001F800001F04100000000D08E5D606B3F193C81408A4012662640082F1A9610A380998B43864988A60E2E0D9D1972408689002D8C8271080000C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[5-cyclopropyl-4-(fluoromethyl)thiazol-2-yl]sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[[5-cyclopropyl-4-(fluoromethyl)-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[5-cyclopropyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[5-cyclopropyl-4-(fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[6-[[[5-cyclopropyl-4-(fluoromethyl)thiazol-2-yl]thio]methyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H28FN5OS2/c1-16-3-2-4-18(27-16)14-26-22-12-20(30-7-9-31-10-8-30)11-19(28-22)15-32-24-29-21(13-25)23(33-24)17-5-6-17/h2-4,11-12,17H,5-10,13-15H2,1H3,(H,26,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UVODWQBIRAXBMK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
485.171931
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H28FN5OS2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
485.640423
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C4CC4)CF)N5CCOCC5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C4CC4)CF)N5CCOCC5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
485.171931
33
0
0
0
0
0
0
0
1
2