N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide

C26H37N3O3S — CID 22333625

IUPACN-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
SMILESCCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIInChI=1S/C26H37N3O3S/c1-5-6-10-15-29-24(32)20-14-13-18(23(31)27-19-11-8-7-9-12-19)16-21(20)28-25(29)33-17-22(30)26(2,3)4/h13-14,16,19H,5-12,15,17H2,1-4H3,(H,27,31)
InChIKeyORRPZJCHWACWOC-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.36
Rot. Bonds9

About N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide

N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide (PubChem CID 22333625) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
PubChem CID22333625
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC NameN-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
SMILESCCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O
InChIInChI=1S/C26H37N3O3S/c1-5-6-10-15-29-24(32)20-14-13-18(23(31)27-19-11-8-7-9-12-19)16-21(20)28-25(29)33-17-22(30)26(2,3)4/h13-14,16,19H,5-12,15,17H2,1-4H3,(H,27,31)
InChIKeyORRPZJCHWACWOC-UHFFFAOYSA-N
XLogP5.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
CID 46284165
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
N-cyclohexyl-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46284477
3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 23826431
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 46284504
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 22333569
4-[[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-pentylbenzamide
CID 22589675
N-tert-butyl-2-(7-chloro-4-oxo-3-pentylquinazolin-2-yl)sulfanylacetamide
CID 7797003
3-benzyl-N-cyclopentyl-2-(diethylamino)-4-oxoquinazoline-7-carboxamide
CID 53052510
ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
CID 5322471
methyl 2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-3-butyl-4-oxoquinazoline-7-carboxylate
CID 7737925
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide?
The IUPAC name of N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide (CID 22333625) is N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide is CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O.
What is the InChIKey of N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide?
The InChIKey is ORRPZJCHWACWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-5-6-10-15-29-24(32)20-14-13-18(23(31)27-19-11-8-7-9-12-19)16-21(20)28-25(29)33-17-22(30)26(2,3)4/h13-14,16,19H,5-12,15,17H2,1-4H3,(H,27,31).
What are the key properties of N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide?
N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide has a molecular weight of 471.67 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide is sourced from PubChem (CID 22333625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).