3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide

C20H22N4OS — CID 23775278

IUPAC3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
SMILESN#Cc1cc2c(nc1SCCC(=O)Nc1ccncc1)CCCCCC2
InChIInChI=1S/C20H22N4OS/c21-14-16-13-15-5-3-1-2-4-6-18(15)24-20(16)26-12-9-19(25)23-17-7-10-22-11-8-17/h7-8,10-11,13H,1-6,9,12H2,(H,22,23,25)
InChIKeyBKRPMGLQFCNNGW-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.13
Rot. Bonds5

About 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide

3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide (PubChem CID 23775278) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
PubChem CID23775278
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
SMILESN#Cc1cc2c(nc1SCCC(=O)Nc1ccncc1)CCCCCC2
InChIInChI=1S/C20H22N4OS/c21-14-16-13-15-5-3-1-2-4-6-18(15)24-20(16)26-12-9-19(25)23-17-7-10-22-11-8-17/h7-8,10-11,13H,1-6,9,12H2,(H,22,23,25)
InChIKeyBKRPMGLQFCNNGW-UHFFFAOYSA-N
XLogP4.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide with MolForge

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Related Compounds

3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23973256
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23775182
N-(3-chloro-4-methylphenyl)-3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23746007
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(4-methyl-2-pyridinyl)propanamide
CID 23945302
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
N-(1,3-benzothiazol-2-yl)-3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23746155
3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23972918
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23804419
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23917398
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide?
The IUPAC name of 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide (CID 23775278) is 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide.
What is the SMILES notation for 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide?
The canonical SMILES for 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide is N#Cc1cc2c(nc1SCCC(=O)Nc1ccncc1)CCCCCC2.
What is the InChIKey of 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide?
The InChIKey is BKRPMGLQFCNNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c21-14-16-13-15-5-3-1-2-4-6-18(15)24-20(16)26-12-9-19(25)23-17-7-10-22-11-8-17/h7-8,10-11,13H,1-6,9,12H2,(H,22,23,25).
What are the key properties of 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide?
3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide has a molecular weight of 366.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide is sourced from PubChem (CID 23775278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).