4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide

C29H36N4O3S — CID 22589675

IUPAC4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H36N4O3S/c1-2-3-9-18-30-27(35)22-16-14-21(15-17-22)19-33-28(36)24-12-7-8-13-25(24)32-29(33)37-20-26(34)31-23-10-5-4-6-11-23/h7-8,12-17,23H,2-6,9-11,18-20H2,1H3,(H,30,35)(H,31,34)
InChIKeyQBHLVWPTEVZXEF-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.91
Rot. Bonds11

About 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide

4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide (PubChem CID 22589675) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
PubChem CID22589675
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H36N4O3S/c1-2-3-9-18-30-27(35)22-16-14-21(15-17-22)19-33-28(36)24-12-7-8-13-25(24)32-29(33)37-20-26(34)31-23-10-5-4-6-11-23/h7-8,12-17,23H,2-6,9-11,18-20H2,1H3,(H,30,35)(H,31,34)
InChIKeyQBHLVWPTEVZXEF-UHFFFAOYSA-N
XLogP4.91
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide with MolForge

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Related Compounds

2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
4-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351087
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
N-cyclohexyl-4-[[2-[(2S)-1-(2-methoxyethylamino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 98360147
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
4-[[6-chloro-2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351291
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide?
The IUPAC name of 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide (CID 22589675) is 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide.
What is the SMILES notation for 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide?
The canonical SMILES for 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide is CCCCCNC(=O)c1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide?
The InChIKey is QBHLVWPTEVZXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-2-3-9-18-30-27(35)22-16-14-21(15-17-22)19-33-28(36)24-12-7-8-13-25(24)32-29(33)37-20-26(34)31-23-10-5-4-6-11-23/h7-8,12-17,23H,2-6,9-11,18-20H2,1H3,(H,30,35)(H,31,34).
What are the key properties of 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide?
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide has a molecular weight of 520.70 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide is sourced from PubChem (CID 22589675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).