2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide

C21H24N4OS — CID 23942468

IUPAC2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccn1
InChIInChI=1S/C21H24N4OS/c1-2-18(20(26)25-19-11-7-8-12-23-19)27-21-16(14-22)13-15-9-5-3-4-6-10-17(15)24-21/h7-8,11-13,18H,2-6,9-10H2,1H3,(H,23,25,26)
InChIKeyRKYXLHHQPFOMOW-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.52
Rot. Bonds5

About 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide (PubChem CID 23942468) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
PubChem CID23942468
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccn1
InChIInChI=1S/C21H24N4OS/c1-2-18(20(26)25-19-11-7-8-12-23-19)27-21-16(14-22)13-15-9-5-3-4-6-10-17(15)24-21/h7-8,11-13,18H,2-6,9-10H2,1H3,(H,23,25,26)
InChIKeyRKYXLHHQPFOMOW-UHFFFAOYSA-N
XLogP4.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23998145
N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942419
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
CID 23801561
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
CID 23914488
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25034847
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
CID 23942421
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 23801560
4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
CID 23998186
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
N-(5-chloro-2-methoxyphenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942457
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25042201

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide (CID 23942468) is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide is CCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccn1.
What is the InChIKey of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide?
The InChIKey is RKYXLHHQPFOMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-18(20(26)25-19-11-7-8-12-23-19)27-21-16(14-22)13-15-9-5-3-4-6-10-17(15)24-21/h7-8,11-13,18H,2-6,9-10H2,1H3,(H,23,25,26).
What are the key properties of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide?
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide has a molecular weight of 380.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 23942468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).