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

C22H24ClN3OS — CID 23998145

IUPACN-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H24ClN3OS/c1-2-20(21(27)25-19-12-8-7-10-17(19)23)28-22-16(14-24)13-15-9-5-3-4-6-11-18(15)26-22/h7-8,10,12-13,20H,2-6,9,11H2,1H3,(H,25,27)
InChIKeyPDLNCBRQIDEFEC-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.78
Rot. Bonds5

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

N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide (PubChem CID 23998145) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
PubChem CID23998145
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H24ClN3OS/c1-2-20(21(27)25-19-12-8-7-10-17(19)23)28-22-16(14-24)13-15-9-5-3-4-6-11-18(15)26-22/h7-8,10,12-13,20H,2-6,9,11H2,1H3,(H,25,27)
InChIKeyPDLNCBRQIDEFEC-UHFFFAOYSA-N
XLogP5.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)butanamide
CID 23942421
4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
CID 23998186
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
CID 23914488
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-2-ylbutanamide
CID 23942468
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
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-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23886612
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
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
CID 23801561
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23830479

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide (CID 23998145) is N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?
The InChIKey is PDLNCBRQIDEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-2-20(21(27)25-19-12-8-7-10-17(19)23)28-22-16(14-24)13-15-9-5-3-4-6-11-18(15)26-22/h7-8,10,12-13,20H,2-6,9,11H2,1H3,(H,25,27).
What are the key properties of N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide?
N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide has a molecular weight of 413.97 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 23998145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).