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

C29H27FN4O3S — CID 22589736

IUPACN-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C29H27FN4O3S/c30-21-13-15-23(16-14-21)31-26(35)18-38-29-33-25-8-4-3-7-24(25)28(37)34(29)17-19-9-11-20(12-10-19)27(36)32-22-5-1-2-6-22/h3-4,7-16,22H,1-2,5-6,17-18H2,(H,31,35)(H,32,36)
InChIKeyFUMFDHPENMRNTD-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.99
Rot. Bonds8

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

N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (PubChem CID 22589736) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
PubChem CID22589736
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC NameN-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C29H27FN4O3S/c30-21-13-15-23(16-14-21)31-26(35)18-38-29-33-25-8-4-3-7-24(25)28(37)34(29)17-19-9-11-20(12-10-19)27(36)32-22-5-1-2-6-22/h3-4,7-16,22H,1-2,5-6,17-18H2,(H,31,35)(H,32,36)
InChIKeyFUMFDHPENMRNTD-UHFFFAOYSA-N
XLogP4.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide with MolForge

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Related Compounds

4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 22589729
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2495677
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 162647507
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (CID 22589736) is N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1)Nc1ccc(F)cc1.
What is the InChIKey of N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is FUMFDHPENMRNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c30-21-13-15-23(16-14-21)31-26(35)18-38-29-33-25-8-4-3-7-24(25)28(37)34(29)17-19-9-11-20(12-10-19)27(36)32-22-5-1-2-6-22/h3-4,7-16,22H,1-2,5-6,17-18H2,(H,31,35)(H,32,36).
What are the key properties of N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 4.99, 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-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 22589736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).