(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

C22H28N4O2S — CID 7988567

IUPAC(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C1CCCC1
InChIInChI=1S/C22H28N4O2S/c1-14(2)22(4,13-23)25-19(27)15(3)29-21-24-18-12-8-7-11-17(18)20(28)26(21)16-9-5-6-10-16/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3,(H,25,27)/t15-,22+/m0/s1
InChIKeyQQZBPDMFNODJLP-OYHNWAKOSA-N
MW412.56 g/mol
LogP4.05
Rot. Bonds6

About (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide

(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (PubChem CID 7988567) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
PubChem CID7988567
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C1CCCC1
InChIInChI=1S/C22H28N4O2S/c1-14(2)22(4,13-23)25-19(27)15(3)29-21-24-18-12-8-7-11-17(18)20(28)26(21)16-9-5-6-10-16/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3,(H,25,27)/t15-,22+/m0/s1
InChIKeyQQZBPDMFNODJLP-OYHNWAKOSA-N
XLogP4.05
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 25491438
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988466
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 8981728
N-(cyclopropylcarbamoyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46666399
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 42976081
N-(2-cyano-3-methylbutan-2-yl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 55470443
(2R)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 9320924
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674984
(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980651
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980654

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide (CID 7988567) is (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C1CCCC1.
What is the InChIKey of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is QQZBPDMFNODJLP-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-14(2)22(4,13-23)25-19(27)15(3)29-21-24-18-12-8-7-11-17(18)20(28)26(21)16-9-5-6-10-16/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3,(H,25,27)/t15-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 412.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7988567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).