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

C21H23N3OS — CID 23772486

IUPAC2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccc1
InChIInChI=1S/C21H23N3OS/c1-15(20(25)23-18-10-6-4-7-11-18)26-21-17(14-22)13-16-9-5-2-3-8-12-19(16)24-21/h4,6-7,10-11,13,15H,2-3,5,8-9,12H2,1H3,(H,23,25)
InChIKeyKAYAAPMGIBWDKF-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.73
Rot. Bonds4

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

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 23772486) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID23772486
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccc1
InChIInChI=1S/C21H23N3OS/c1-15(20(25)23-18-10-6-4-7-11-18)26-21-17(14-22)13-16-9-5-2-3-8-12-19(16)24-21/h4,6-7,10-11,13,15H,2-3,5,8-9,12H2,1H3,(H,23,25)
InChIKeyKAYAAPMGIBWDKF-UHFFFAOYSA-N
XLogP4.73
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489
3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23801727
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23858829
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzamide
CID 23743394
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23914700
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23830479
2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23743351
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 78831193
methyl 2-[2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]propanoylamino]benzoate
CID 23914716
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23886612
(2R)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 97310540

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-phenylpropanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide (CID 23772486) is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide is CC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is KAYAAPMGIBWDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-15(20(25)23-18-10-6-4-7-11-18)26-21-17(14-22)13-16-9-5-2-3-8-12-19(16)24-21/h4,6-7,10-11,13,15H,2-3,5,8-9,12H2,1H3,(H,23,25).
What are the key properties of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide?
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 365.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpropanamide is sourced from PubChem (CID 23772486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).