68862435
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15.5273
13.7953
3.403
8.5991
6.8671
12.9292
2.5369
7.7331
8.5991
6.8671
7.7331
9.4651
10.3312
6.001
11.1972
12.0632
5.135
6.001
4.269
5.135
4.269
13.7953
14.6613
3.403
14.6613
15.5273
16.3933
16.3933
17.2873
17.2873
18.1934
18.1934
8.1316
7.3346
8.8112
9.2097
7.3346
8.1316
6.655
6.2565
9.8637
9.0666
9.9326
10.7297
11.5957
10.7987
11.6647
12.4617
5.135
6.538
12.9292
5.135
3.732
14.4492
14.0507
15.5273
17.2801
2
2.5369
17.2801
18.7291
18.7291
2.4827
-0.5173
0.4827
0.4827
-0.5173
0.9827
-1.0173
0.9827
-0.5173
0.4827
-1.0173
0.9827
0.4827
-1.0173
0.9827
0.4827
-0.5173
-2.0173
-1.0173
-2.5173
-2.0173
0.4827
0.9827
-0.5173
1.9827
0.4827
0.9827
1.9827
0.448
2.5173
0.9619
2.0035
1.4576
1.4576
-1.0999
-0.4097
-1.4923
-1.4923
1.0653
0.375
1.4576
1.4576
0.0077
0.0077
1.4576
1.4576
0.0077
0.0077
0.1027
-2.3273
1.6027
-3.1373
-2.3273
2.5653
1.875
-0.1373
-0.172
-0.7073
-1.6373
3.1373
0.6498
2.3156
8
8
8
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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
677
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0004000000000000000000000000000000000003C6081000000000000814000001E04100000000C08C5D804B0C183C00008880225525000820000250A100888990864C8086032E09591942108609600E8C9871C88008E00000040000400000000008000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[4-(3-carbamoylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[4-(3-carbamoylphenyl)-1-piperazinyl]butyl]-2H-1-benzothiopyran-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[4-(3-carbamoylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[4-(3-aminocarbonylphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[4-(3-carbamoylphenyl)piperazino]butyl]-2H-thiochromene-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H30N4O2S/c26-24(30)20-7-5-8-22(17-20)29-14-12-28(13-15-29)11-4-3-10-27-25(31)21-16-19-6-1-2-9-23(19)32-18-21/h1-2,5-9,16-17H,3-4,10-15,18H2,(H2,26,30)(H,27,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BJJSLTMNXXLPGN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.208947
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H30N4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.5963
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C(=O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CN(CCN1CCCCNC(=O)C2=CC3=CC=CC=C3SC2)C4=CC=CC(=C4)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
450.208947
32
0
0
0
0
0
0
0
1
4