70458727
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5
255
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2.866
7.1962
6.3301
8.9282
10.6603
4.5981
8.9282
9.7942
10.6603
9.7942
8.0622
8.0622
7.1962
11.5263
7.1962
6.3301
11.5263
12.3923
6.3301
12.3923
13.2583
13.2583
5.4641
5.4641
4.5981
4.5981
3.732
3.732
5.4641
2
5.4641
10.1928
8.3176
8.7162
9.3957
11.2708
10.8723
9.3957
10.1928
7.4516
7.8501
8.6728
8.2742
6.5856
6.9841
7.8067
7.4082
5.7196
6.1181
10.9893
12.3923
12.3923
13.7953
13.7953
6.001
4.5981
3.1951
4.0611
1.69
1.4631
2.31
6.0841
5.4641
4.8441
3.5
2
4.5
-3
-4
4.5
-4
-2.5
-3
-4.5
-2.5
-1.5
-1
-4.5
0
0.5
-5.5
-4
1.5
-6
-4.5
-5.5
2
3
1.5
3.5
2
3
5
3
6
-2.025
-3.8923
-4.5826
-2.025
-3.1077
-2.4174
-4.975
-4.975
-2.3923
-3.0826
-1.6077
-0.9174
-0.8923
-1.5826
-0.1077
0.5826
0.6077
-0.0826
-5.81
-3.38
-6.62
-4.19
-5.81
3.31
0.88
1.69
4.81
3.5369
2.69
2.4631
6
6.62
6
8
8
8
8
8
8
8
8
8
8
8
8
14
14
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18
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
559
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B30004000000000000000000000000000000000003C6080000000000000014000001E04100000000C0CC1D804B2C183C000088802A5525000820000250A1008881D0864C8086032E09591942108609400C8C9871C88C08E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[2-(methylthio)-5-[1-oxo-6-(4-phenyl-1-piperazinyl)hexyl]phenyl]acetamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]ethanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[2-(methylthio)-5-[6-(4-phenylpiperazino)hexanoyl]phenyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H33N3O2S/c1-20(29)26-23-19-21(12-13-25(23)31-2)24(30)11-7-4-8-14-27-15-17-28(18-16-27)22-9-5-3-6-10-22/h3,5-6,9-10,12-13,19H,4,7-8,11,14-18H2,1-2H3,(H,26,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NWTUXCJVZPAIJH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.229348
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H33N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.61342
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCCN2CCN(CC2)C3=CC=CC=C3)SC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCCN2CCN(CC2)C3=CC=CC=C3)SC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
78
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.229348
31
0
0
0
0
0
0
0
1
6