(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide

C22H31N3O2S — CID 11939252

IUPAC(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-4-5-14-25-21(27)17-11-7-9-13-19(17)24-22(25)28-16(3)20(26)23-18-12-8-6-10-15(18)2/h7,9,11,13,15-16,18H,4-6,8,10,12,14H2,1-3H3,(H,23,26)/t15-,16-,18-/m0/s1
InChIKeyLMEJOBKHOXLFSK-BQFCYCMXSA-N
MW401.58 g/mol
LogP4.37
Rot. Bonds7

About (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11939252) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
PubChem CID11939252
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-4-5-14-25-21(27)17-11-7-9-13-19(17)24-22(25)28-16(3)20(26)23-18-12-8-6-10-15(18)2/h7,9,11,13,15-16,18H,4-6,8,10,12,14H2,1-3H3,(H,23,26)/t15-,16-,18-/m0/s1
InChIKeyLMEJOBKHOXLFSK-BQFCYCMXSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939624
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939625
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)propanamide
CID 43024016
(2S)-N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876016
N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18777264
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 11941033
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
CID 55317625
N-cyclopentyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3620871
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide (CID 11939252) is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide is CCCCn1c(S[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is LMEJOBKHOXLFSK-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-5-14-25-21(27)17-11-7-9-13-19(17)24-22(25)28-16(3)20(26)23-18-12-8-6-10-15(18)2/h7,9,11,13,15-16,18H,4-6,8,10,12,14H2,1-3H3,(H,23,26)/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 401.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11939252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).