2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

C23H27N3O3S — CID 23997383

IUPAC2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCC2)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27N3O3S/c1-4-21(30-23-17(14-24)13-16-6-5-7-18(16)26-23)22(27)25-11-10-15-8-9-19(28-2)20(12-15)29-3/h8-9,12-13,21H,4-7,10-11H2,1-3H3,(H,25,27)
InChIKeyCZLVGQPCEUEAEV-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.69
Rot. Bonds9

About 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (PubChem CID 23997383) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
PubChem CID23997383
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
SMILESCCC(Sc1nc2c(cc1C#N)CCC2)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27N3O3S/c1-4-21(30-23-17(14-24)13-16-6-5-7-18(16)26-23)22(27)25-11-10-15-8-9-19(28-2)20(12-15)29-3/h8-9,12-13,21H,4-7,10-11H2,1-3H3,(H,25,27)
InChIKeyCZLVGQPCEUEAEV-UHFFFAOYSA-N
XLogP3.69
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086238
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-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 25034847
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
CID 23857941
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 25045410
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 78831190
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 112842956
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
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-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23886678
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide (CID 23997383) is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is CZLVGQPCEUEAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-21(30-23-17(14-24)13-16-6-5-7-18(16)26-23)22(27)25-11-10-15-8-9-19(28-2)20(12-15)29-3/h8-9,12-13,21H,4-7,10-11H2,1-3H3,(H,25,27).
What are the key properties of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide?
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 425.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 23997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).