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

C21H21Cl2N3OS — CID 23886612

IUPAC2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H21Cl2N3OS/c1-13(20(27)25-18-10-6-8-16(22)19(18)23)28-21-15(12-24)11-14-7-4-2-3-5-9-17(14)26-21/h6,8,10-11,13H,2-5,7,9H2,1H3,(H,25,27)
InChIKeyZICZIGAXWYDZDD-UHFFFAOYSA-N
MW434.39 g/mol
LogP6.04
Rot. Bonds4

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

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide (PubChem CID 23886612) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
PubChem CID23886612
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H21Cl2N3OS/c1-13(20(27)25-18-10-6-8-16(22)19(18)23)28-21-15(12-24)11-14-7-4-2-3-5-9-17(14)26-21/h6,8,10-11,13H,2-5,7,9H2,1H3,(H,25,27)
InChIKeyZICZIGAXWYDZDD-UHFFFAOYSA-N
XLogP6.04
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-fluorophenyl)propanamide
CID 23830479
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)propanamide
CID 23998374
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-phenylpropanamide
CID 23772486
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942419
N-(2-chlorophenyl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23998145
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23914700
(2R)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 97310540
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

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-(2,3-dichlorophenyl)propanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide (CID 23886612) is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide is CC(Sc1nc2c(cc1C#N)CCCCCC2)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
The InChIKey is ZICZIGAXWYDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/c1-13(20(27)25-18-10-6-8-16(22)19(18)23)28-21-15(12-24)11-14-7-4-2-3-5-9-17(14)26-21/h6,8,10-11,13H,2-5,7,9H2,1H3,(H,25,27).
What are the key properties of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide?
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide has a molecular weight of 434.39 g/mol, XLogP of 6.04, 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-(2,3-dichlorophenyl)propanamide is sourced from PubChem (CID 23886612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).