2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C23H22N4OS — CID 43812187

IUPAC2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc12
InChIInChI=1S/C23H22N4OS/c1-16-5-4-6-17-13-18(14-24)23(26-22(16)17)29-15-21(28)25-19-7-9-20(10-8-19)27-11-2-3-12-27/h4-10,13H,2-3,11-12,15H2,1H3,(H,25,28)
InChIKeyOVBNMERPQDVOCH-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.75
Rot. Bonds5

About 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 43812187) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID43812187
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1cccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc12
InChIInChI=1S/C23H22N4OS/c1-16-5-4-6-17-13-18(14-24)23(26-22(16)17)29-15-21(28)25-19-7-9-20(10-8-19)27-11-2-3-12-27/h4-10,13H,2-3,11-12,15H2,1H3,(H,25,28)
InChIKeyOVBNMERPQDVOCH-UHFFFAOYSA-N
XLogP4.75
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(3-cyano-8-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1374548
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 3207649
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 865131
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
CID 3207674
8-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865136
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1450449
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812548
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3207775
N-(2,6-dimethylphenyl)-2-(3,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 3867369
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3207702
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 38467006
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 43812187) is 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc12.
What is the InChIKey of 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is OVBNMERPQDVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-16-5-4-6-17-13-18(14-24)23(26-22(16)17)29-15-21(28)25-19-7-9-20(10-8-19)27-11-2-3-12-27/h4-10,13H,2-3,11-12,15H2,1H3,(H,25,28).
What are the key properties of 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 402.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 43812187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).