2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide

C22H31N3O2S — CID 55317625

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
SMILESCCCCn1c(SC(C)C(=O)N(C)C2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-4-5-15-25-21(27)18-13-9-10-14-19(18)23-22(25)28-16(2)20(26)24(3)17-11-7-6-8-12-17/h9-10,13-14,16-17H,4-8,11-12,15H2,1-3H3
InChIKeyJOSUQJYFEKREHM-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.47
Rot. Bonds7

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide (PubChem CID 55317625) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
PubChem CID55317625
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
SMILESCCCCn1c(SC(C)C(=O)N(C)C2CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-4-5-15-25-21(27)18-13-9-10-14-19(18)23-22(25)28-16(2)20(26)24(3)17-11-7-6-8-12-17/h9-10,13-14,16-17H,4-8,11-12,15H2,1-3H3
InChIKeyJOSUQJYFEKREHM-UHFFFAOYSA-N
XLogP4.47
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 7856781
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 9329574
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
(2R)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2617250
(2R)-N-cyclohexyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 7988544
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
(2R)-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 9329810
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42968914

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide (CID 55317625) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide is CCCCn1c(SC(C)C(=O)N(C)C2CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide?
The InChIKey is JOSUQJYFEKREHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-4-5-15-25-21(27)18-13-9-10-14-19(18)23-22(25)28-16(2)20(26)24(3)17-11-7-6-8-12-17/h9-10,13-14,16-17H,4-8,11-12,15H2,1-3H3.
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide has a molecular weight of 401.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 55317625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).