2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide

C23H27N3OS — CID 1371628

IUPAC2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide
SMILESC[C@@H]1CCC[C@]2(C1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC1=C2CCC1
InChIInChI=1S/C23H27N3OS/c1-16-7-6-12-23(13-16)18-10-5-11-20(18)26-22(19(23)14-24)28-15-21(27)25-17-8-3-2-4-9-17/h2-4,8-9,16,26H,5-7,10-13,15H2,1H3,(H,25,27)/t16-,23-/m1/s1
InChIKeyPYGIGQXNGKWUKF-WAIKUNEKSA-N
MW393.56 g/mol
LogP5.33
Rot. Bonds4

About 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide

2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 1371628) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide
PubChem CID1371628
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide
SMILESC[C@@H]1CCC[C@]2(C1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC1=C2CCC1
InChIInChI=1S/C23H27N3OS/c1-16-7-6-12-23(13-16)18-10-5-11-20(18)26-22(19(23)14-24)28-15-21(27)25-17-8-3-2-4-9-17/h2-4,8-9,16,26H,5-7,10-13,15H2,1H3,(H,25,27)/t16-,23-/m1/s1
InChIKeyPYGIGQXNGKWUKF-WAIKUNEKSA-N
XLogP5.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyanospiro[1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4,1'-cyclohexane]-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 4125675
2-[(7-amino-6,10-dicyano-8-azaspiro[4.5]deca-6,9-dien-9-yl)sulfanyl]-N-phenylacetamide
CID 1381836
2-amino-4-(2-anilino-2-oxoethyl)sulfanyl-1-cyano-3-azaspiro[5.5]undeca-1,4-diene-5-carboxamide
CID 23796658
N-(4-acetylphenyl)-2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]acetamide
CID 23007606
N-(4-bromophenyl)-2-[[(1S)-1,5-dicyano-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1108558
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 8679264
2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 51518825
2-[(2-amino-1,5-dicyano-3-azaspiro[5.5]undeca-1,4-dien-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 23007589
2-[[(4S)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 1416122
2-[[(4R)-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 1416123
2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4272161
N-(3-chlorophenyl)-2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3905184

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide (CID 1371628) is 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide is C[C@@H]1CCC[C@]2(C1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC1=C2CCC1.
What is the InChIKey of 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is PYGIGQXNGKWUKF-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-16-7-6-12-23(13-16)18-10-5-11-20(18)26-22(19(23)14-24)28-15-21(27)25-17-8-3-2-4-9-17/h2-4,8-9,16,26H,5-7,10-13,15H2,1H3,(H,25,27)/t16-,23-/m1/s1.
What are the key properties of 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide?
2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 393.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'R,4R)-3-cyano-3'-methylspiro[1,5,6,7-tetrahydrocyclopenta[b]pyridine-4,1'-cyclohexane]-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 1371628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).