N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C21H26N4O2S — CID 7988466

IUPACN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
InChIInChI=1S/C21H26N4O2S/c1-14(2)21(3,13-22)24-18(26)12-28-20-23-17-11-7-6-10-16(17)19(27)25(20)15-8-4-5-9-15/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyDMHJTKJULUPHLH-NRFANRHFSA-N
MW398.53 g/mol
LogP3.66
Rot. Bonds6

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 7988466) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID7988466
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
InChIInChI=1S/C21H26N4O2S/c1-14(2)21(3,13-22)24-18(26)12-28-20-23-17-11-7-6-10-16(17)19(27)25(20)15-8-4-5-9-15/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyDMHJTKJULUPHLH-NRFANRHFSA-N
XLogP3.66
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7988567
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624633
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 25491438
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 17430885
N-butan-2-yl-2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51141133
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 7988471
N-(2-cyano-3-methylbutan-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 46815341
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2080836
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2118898
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 25343817
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7043316

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 7988466) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is DMHJTKJULUPHLH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(2)21(3,13-22)24-18(26)12-28-20-23-17-11-7-6-10-16(17)19(27)25(20)15-8-4-5-9-15/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 398.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7988466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).