2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C24H35N3O3S — CID 55309208

IUPAC2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C24H35N3O3S/c1-5-19-11-8-9-14-26(19)22(28)18(4)31-24-25-21-13-7-6-12-20(21)23(29)27(24)15-10-16-30-17(2)3/h6-7,12-13,17-19H,5,8-11,14-16H2,1-4H3
InChIKeyIIUZPKPNZITPSV-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.48
Rot. Bonds9

About 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 55309208) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID55309208
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCCC1CCCCN1C(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIInChI=1S/C24H35N3O3S/c1-5-19-11-8-9-14-26(19)22(28)18(4)31-24-25-21-13-7-6-12-20(21)23(29)27(24)15-10-16-30-17(2)3/h6-7,12-13,17-19H,5,8-11,14-16H2,1-4H3
InChIKeyIIUZPKPNZITPSV-UHFFFAOYSA-N
XLogP4.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 25487362
N-cyclopropyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 24686290
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 93250399
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropan-1-one
CID 40565685
2-[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 42155758
(2S)-N-carbamoyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 2488502
N-benzyl-N-ethyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 42975957
N-(4-ethylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510449
N-(4-methylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropanamide
CID 16510466
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 55309208) is 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is CCC1CCCCN1C(=O)C(C)Sc1nc2ccccc2c(=O)n1CCCOC(C)C.
What is the InChIKey of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is IIUZPKPNZITPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-5-19-11-8-9-14-26(19)22(28)18(4)31-24-25-21-13-7-6-12-20(21)23(29)27(24)15-10-16-30-17(2)3/h6-7,12-13,17-19H,5,8-11,14-16H2,1-4H3.
What are the key properties of 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 445.63 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 55309208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).