2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one

C37H37N3O2S — CID 44591076

IUPAC2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one
SMILESCCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C37H37N3O2S/c1-2-3-23-33(43-36-38-32-22-14-13-21-31(32)34(41)40(36)30-19-11-6-12-20-30)35(42)39-26-24-37(25-27-39,28-15-7-4-8-16-28)29-17-9-5-10-18-29/h4-22,33H,2-3,23-27H2,1H3
InChIKeyDXGYCOMKUQYCRH-UHFFFAOYSA-N
MW587.79 g/mol
LogP7.65
Rot. Bonds9

About 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one

2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 44591076) has the molecular formula C37H37N3O2S and a molecular weight of 587.79 g/mol. Its IUPAC name is 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID44591076
Molecular FormulaC37H37N3O2S
Molecular Weight587.79 g/mol
Exact Mass587.26
IUPAC Name2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one
SMILESCCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C37H37N3O2S/c1-2-3-23-33(43-36-38-32-22-14-13-21-31(32)34(41)40(36)30-19-11-6-12-20-30)35(42)39-26-24-37(25-27-39,28-15-7-4-8-16-28)29-17-9-5-10-18-29/h4-22,33H,2-3,23-27H2,1H3
InChIKeyDXGYCOMKUQYCRH-UHFFFAOYSA-N
XLogP7.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
CID 42736372
N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42740318
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
CID 42736239
(2S)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylhexanamide
CID 52522994
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42970537
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 42889015
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
N-[2-[3-[3-(2-aminophenyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylhexanoyl]piperidine-4-carboxamide
CID 68951477
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23858589
3-(3,5-dimethylphenyl)-2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 24576532

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one (CID 44591076) is 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one is CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)N1CCC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is DXGYCOMKUQYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O2S/c1-2-3-23-33(43-36-38-32-22-14-13-21-31(32)34(41)40(36)30-19-11-6-12-20-30)35(42)39-26-24-37(25-27-39,28-15-7-4-8-16-28)29-17-9-5-10-18-29/h4-22,33H,2-3,23-27H2,1H3.
What are the key properties of 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 587.79 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 44591076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).