2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide

C27H30N4O3S — CID 23972945

IUPAC2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
SMILESCCCc1ccc(C#N)c(SCC(=O)N(C2CCCCC2)C2CC(=O)N(c3ccccc3)C2=O)n1
InChIInChI=1S/C27H30N4O3S/c1-2-9-20-15-14-19(17-28)26(29-20)35-18-25(33)30(21-10-5-3-6-11-21)23-16-24(32)31(27(23)34)22-12-7-4-8-13-22/h4,7-8,12-15,21,23H,2-3,5-6,9-11,16,18H2,1H3
InChIKeyKERAUQWNMPDQOX-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.49
Rot. Bonds8

About 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide

2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide (PubChem CID 23972945) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
PubChem CID23972945
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
SMILESCCCc1ccc(C#N)c(SCC(=O)N(C2CCCCC2)C2CC(=O)N(c3ccccc3)C2=O)n1
InChIInChI=1S/C27H30N4O3S/c1-2-9-20-15-14-19(17-28)26(29-20)35-18-25(33)30(21-10-5-3-6-11-21)23-16-24(32)31(27(23)34)22-12-7-4-8-13-22/h4,7-8,12-15,21,23H,2-3,5-6,9-11,16,18H2,1H3
InChIKeyKERAUQWNMPDQOX-UHFFFAOYSA-N
XLogP4.49
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23728238
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 4519360
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23774870
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23972942
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-cyclohexyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23888964
N-cycloheptyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenoxyacetamide
CID 23887026
2-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23917057
N-cycloheptyl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-phenylacetamide
CID 23943049
2-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 23861067
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23772971
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-propylpyridine-3-carbonitrile
CID 1070846

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide (CID 23972945) is 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide is CCCc1ccc(C#N)c(SCC(=O)N(C2CCCCC2)C2CC(=O)N(c3ccccc3)C2=O)n1.
What is the InChIKey of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
The InChIKey is KERAUQWNMPDQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-2-9-20-15-14-19(17-28)26(29-20)35-18-25(33)30(21-10-5-3-6-11-21)23-16-24(32)31(27(23)34)22-12-7-4-8-13-22/h4,7-8,12-15,21,23H,2-3,5-6,9-11,16,18H2,1H3.
What are the key properties of 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide?
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide has a molecular weight of 490.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 23972945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).