60620005
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255
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9.9443
7.7861
14.4021
14.4021
5.5714
7.9671
10.7533
6.5659
7.1537
6.7469
5.1646
5.7524
6.9726
4.9836
3.989
8.3739
3.4013
3.5823
9.3684
2.4067
2.5878
2
9.7751
9.2751
10.8578
11.7238
12.5899
13.4559
11.7238
13.4559
12.5899
14.9857
6.2014
7.5844
7.6677
7.3485
6.7037
4.7339
4.6506
5.9233
5.1952
6.371
7.0159
4.8127
5.5408
8.3316
3.6534
3.9467
9.97
9.3251
2.0423
2.3356
1.3834
8.6585
12.5899
11.1869
12.5899
15.4466
15.4466
-2.3964
-0.5781
-2.1849
-3.7943
2.267
1.1444
-0.9951
2.1625
2.9715
3.8851
3.1806
3.9896
1.249
1.458
1.5626
0.2309
0.7535
2.4761
0.1264
0.8581
2.5806
1.7716
-0.7872
-1.6532
-1.9896
-2.4896
-1.9896
-2.4896
-3.4896
-3.4896
-3.9896
-2.9896
1.6609
2.5255
3.3182
4.0351
4.5036
3.6266
2.8339
4.5856
4.2614
1.099
0.6305
0.862
1.1862
1.646
0.1871
2.9777
0.2764
0.7449
0.3565
3.147
1.8364
-1.718
-1.3696
-3.7996
-4.6096
-3.4043
-2.5749
8
8
8
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3
8
8
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1
1
7
7
8
15
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
617
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30004000000000000000000000000001624000003C608000000000004801D000001E04100000000C2CC5DE07B08F93C81408AC032572540082F8A0612A380888B53EAC981D66BAA4F51BB4302A64D611AEA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(1-benzyl-2-piperidyl)methyl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[[1-(phenylmethyl)-2-piperidinyl]methyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(1-benzylpiperidin-2-yl)methyl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[[1-(phenylmethyl)piperidin-2-yl]methyl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[(1-benzyl-2-piperidyl)methyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H27N3O3S/c29-24(26-14-21-8-4-5-11-28(21)15-18-6-2-1-3-7-18)13-20-16-32-25(27-20)19-9-10-22-23(12-19)31-17-30-22/h1-3,6-7,9-10,12,16,21H,4-5,8,11,13-15,17H2,(H,26,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SJSIPQZIKKUVCD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
449.177313
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H27N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
449.56518
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCN(C(C1)CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCN(C(C1)CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
91.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
449.177313
32
1
0
1
0
0
0
0
1
2