N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

C30H30N4O3S — CID 162647507

IUPACN-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H30N4O3S/c1-20-11-17-24(18-12-20)34-29(37)25-9-5-6-10-26(25)33-30(34)38-19-27(35)31-23-15-13-21(14-16-23)28(36)32-22-7-3-2-4-8-22/h5-6,9-18,22H,2-4,7-8,19H2,1H3,(H,31,35)(H,32,36)
InChIKeyLDSRTADOSXPTRQ-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.49
Rot. Bonds7

About N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (PubChem CID 162647507) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
PubChem CID162647507
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC NameN-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C30H30N4O3S/c1-20-11-17-24(18-12-20)34-29(37)25-9-5-6-10-26(25)33-30(34)38-19-27(35)31-23-15-13-21(14-16-23)28(36)32-22-7-3-2-4-8-22/h5-6,9-18,22H,2-4,7-8,19H2,1H3,(H,31,35)(H,32,36)
InChIKeyLDSRTADOSXPTRQ-UHFFFAOYSA-N
XLogP5.49
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884
N-[4-(anilinocarbamoyl)phenyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 162653956
N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 46668571
N-(4-methylcyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8871437
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845524
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1304820
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 162675069
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (CID 162647507) is N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)NC4CCCCC4)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is LDSRTADOSXPTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-20-11-17-24(18-12-20)34-29(37)25-9-5-6-10-26(25)33-30(34)38-19-27(35)31-23-15-13-21(14-16-23)28(36)32-22-7-3-2-4-8-22/h5-6,9-18,22H,2-4,7-8,19H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 162647507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).