2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide

C25H28N4O3S — CID 3442015

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C25H28N4O3S/c1-17(22(30)28-24(32)26-19-12-6-3-7-13-19)33-25-27-21-15-9-8-14-20(21)23(31)29(25)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H2,26,28,30,32)
InChIKeyYPEWKFVTCQMXHG-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.08
Rot. Bonds6

About 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide (PubChem CID 3442015) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide
PubChem CID3442015
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C25H28N4O3S/c1-17(22(30)28-24(32)26-19-12-6-3-7-13-19)33-25-27-21-15-9-8-14-20(21)23(31)29(25)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H2,26,28,30,32)
InChIKeyYPEWKFVTCQMXHG-UHFFFAOYSA-N
XLogP4.08
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3918372
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7227448
N-cyclopentyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3620871
N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18777264
(2S)-N-cyclopentyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876016
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
methyl 2-[2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647638
N-(cyclopropylcarbamoyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46666399
(2S)-N-cyclopropyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7876048
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
(2S)-N-(ethylcarbamoyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2639630
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide (CID 3442015) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide?
The InChIKey is YPEWKFVTCQMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17(22(30)28-24(32)26-19-12-6-3-7-13-19)33-25-27-21-15-9-8-14-20(21)23(31)29(25)16-18-10-4-2-5-11-18/h2,4-5,8-11,14-15,17,19H,3,6-7,12-13,16H2,1H3,(H2,26,28,30,32).
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide has a molecular weight of 464.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclohexylcarbamoyl)propanamide is sourced from PubChem (CID 3442015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).