N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide

C21H29N3O3S — CID 124847352

IUPACN-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCSCC[C@H](CO)NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O3S/c1-28-11-10-17(13-25)23-20(26)16-8-6-15(7-9-16)12-24-14-22-19-5-3-2-4-18(19)21(24)27/h2-5,14-17,25H,6-13H2,1H3,(H,23,26)/t15?,16?,17-/m1/s1
InChIKeyKPSCKNMDXBEIGO-OFLPRAFFSA-N
MW403.55 g/mol
LogP2.43
Rot. Bonds8

About N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide

N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 124847352) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID124847352
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCSCC[C@H](CO)NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C21H29N3O3S/c1-28-11-10-17(13-25)23-20(26)16-8-6-15(7-9-16)12-24-14-22-19-5-3-2-4-18(19)21(24)27/h2-5,14-17,25H,6-13H2,1H3,(H,23,26)/t15?,16?,17-/m1/s1
InChIKeyKPSCKNMDXBEIGO-OFLPRAFFSA-N
XLogP2.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7660498
(2S)-4-methylsulfanyl-2-[[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoate
CID 7660497
4-[(4-oxoquinazolin-3-yl)methyl]-N-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 4911915
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 91639880
(3R)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 100907003
N-[4-[3-(4-oxoquinazolin-3-yl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 26059200
3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988468
3-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138989035
(1R,9S)-11-[4-[(4-oxoquinazolin-3-yl)methyl]cyclohexanecarbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235416
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 91822050
N-(1-hydroxybutan-2-yl)-1-quinazolin-4-ylpiperidine-4-carboxamide
CID 110436378

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide (CID 124847352) is N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide is CSCC[C@H](CO)NC(=O)C1CCC(Cn2cnc3ccccc3c2=O)CC1.
What is the InChIKey of N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is KPSCKNMDXBEIGO-OFLPRAFFSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-28-11-10-17(13-25)23-20(26)16-8-6-15(7-9-16)12-24-14-22-19-5-3-2-4-18(19)21(24)27/h2-5,14-17,25H,6-13H2,1H3,(H,23,26)/t15?,16?,17-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide?
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 124847352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).