1499296
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8.1424
6.3301
7.1962
5.4641
8.1424
5.4641
8.726
4.5981
3.732
4.5981
3.732
2.866
2.866
5.4641
6.3301
6.3301
7.1962
7.1962
6.3301
5.4641
4.5981
4.5981
3.732
2.866
3.732
2.866
2
4.5981
4.8101
5.2087
4.1306
3.3335
2.654
2.2554
3.3335
4.1306
2.2554
2.654
4.9272
4.9272
6.0747
5.6762
5.135
3.732
3.732
2.3291
2.31
1.4631
1.69
-0.6953
-3.5
1
-2
-2.3047
1
-1.5
-2.5
-2
-3.5
-4
-2.5
-3.5
-1
-2.5
-0.5
-2
-1
0.5
2
2.5
3.5
2
3.5
4
2.5
4
-1.88
-4.0826
-3.3923
-1.525
-1.525
-1.9174
-2.6077
-4.475
-4.475
-3.3923
-4.0826
-0.69
0.69
1.8923
2.5826
3.81
1.38
4.62
2.19
4.5369
4.31
3.4631
8
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8
1
1
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
597
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB00040000000000000000000000000016000000030608000000000004001C000001E04184000000C28C1DE04328193C00000AE0325765000822410260000189895A844C808603280951194210860860088C9C71C83000E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-cyclohexyl-4-oxo-N-(p-tolylmethyl)thiadiazolo[4,5-c]pyridine-7-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-cyclohexyl-N-[(4-methylphenyl)methyl]-4-oxo-7-thiadiazolo[4,5-c]pyridinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-cyclohexyl-N-[(4-methylphenyl)methyl]-4-oxothiadiazolo[4,5-c]pyridine-7-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-cyclohexyl-N-[(4-methylphenyl)methyl]-4-oxidanylidene-[1,2,3]thiadiazolo[4,5-c]pyridine-7-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-cyclohexyl-4-keto-N-(4-methylbenzyl)thiadiazolo[4,5-c]pyridine-7-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C20H22N4O2S/c1-13-7-9-14(10-8-13)11-21-19(25)16-12-24(15-5-3-2-4-6-15)20(26)17-18(16)27-23-22-17/h7-10,12,15H,2-6,11H2,1H3,(H,21,25)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WVQGNIQAGOFDRZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.146347
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H22N4O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.47928
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)CNC(=O)C2=CN(C(=O)C3=C2SN=N3)C4CCCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=C(C=C1)CNC(=O)C2=CN(C(=O)C3=C2SN=N3)C4CCCCC4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.146347
27
0
0
0
0
0
0
0
1
2