2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C25H28N4O2S — CID 27328561

IUPAC2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H28N4O2S/c30-23(26-18-11-13-19(14-12-18)28-15-5-6-16-28)17-32-25-27-22-10-4-3-9-21(22)24(31)29(25)20-7-1-2-8-20/h3-4,9-14,20H,1-2,5-8,15-17H2,(H,26,30)
InChIKeyNMMTYIULCNLABW-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.84
Rot. Bonds6

About 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 27328561) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID27328561
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H28N4O2S/c30-23(26-18-11-13-19(14-12-18)28-15-5-6-16-28)17-32-25-27-22-10-4-3-9-21(22)24(31)29(25)20-7-1-2-8-20/h3-4,9-14,20H,1-2,5-8,15-17H2,(H,26,30)
InChIKeyNMMTYIULCNLABW-UHFFFAOYSA-N
XLogP4.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 46611934
4-[[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27957508
methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155405
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 7988602
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 4818132
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16542611
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9291207
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 27328561) is 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is NMMTYIULCNLABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c30-23(26-18-11-13-19(14-12-18)28-15-5-6-16-28)17-32-25-27-22-10-4-3-9-21(22)24(31)29(25)20-7-1-2-8-20/h3-4,9-14,20H,1-2,5-8,15-17H2,(H,26,30).
What are the key properties of 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 448.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 27328561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).