N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

C30H30N4O3S — CID 46351201

IUPACN-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)c1
InChIInChI=1S/C30H30N4O3S/c1-20-7-6-10-24(17-20)31-27(35)19-38-30-33-26-12-5-4-11-25(26)29(37)34(30)18-21-13-15-22(16-14-21)28(36)32-23-8-2-3-9-23/h4-7,10-17,23H,2-3,8-9,18-19H2,1H3,(H,31,35)(H,32,36)
InChIKeyNZDMGHIXOZVXLD-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.16
Rot. Bonds8

About N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46351201) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
PubChem CID46351201
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC NameN-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)c1
InChIInChI=1S/C30H30N4O3S/c1-20-7-6-10-24(17-20)31-27(35)19-38-30-33-26-12-5-4-11-25(26)29(37)34(30)18-21-13-15-22(16-14-21)28(36)32-23-8-2-3-9-23/h4-7,10-17,23H,2-3,8-9,18-19H2,1H3,(H,31,35)(H,32,36)
InChIKeyNZDMGHIXOZVXLD-UHFFFAOYSA-N
XLogP5.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351073
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 162647507
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
N-(3-acetamidophenyl)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925278
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (CID 46351201) is N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CCCC3)cc2)c1.
What is the InChIKey of N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is NZDMGHIXOZVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-20-7-6-10-24(17-20)31-27(35)19-38-30-33-26-12-5-4-11-25(26)29(37)34(30)18-21-13-15-22(16-14-21)28(36)32-23-8-2-3-9-23/h4-7,10-17,23H,2-3,8-9,18-19H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46351201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).