N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide

C34H32FN3O2S — CID 42734563

IUPACN-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
SMILESO=C(CCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32FN3O2S/c35-27-18-20-28(21-19-27)38-33(40)30-15-7-8-16-31(30)37-34(38)41-24-10-9-17-32(39)36-23-22-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,18-21,29H,9-10,17,22-24H2,(H,36,39)
InChIKeyWXWAAHSFZIENEC-UHFFFAOYSA-N
MW565.71 g/mol
LogP7.13
Rot. Bonds12

About N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide

N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide (PubChem CID 42734563) has the molecular formula C34H32FN3O2S and a molecular weight of 565.71 g/mol. Its IUPAC name is N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
PubChem CID42734563
Molecular FormulaC34H32FN3O2S
Molecular Weight565.71 g/mol
Exact Mass565.22
IUPAC NameN-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
SMILESO=C(CCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32FN3O2S/c35-27-18-20-28(21-19-27)38-33(40)30-15-7-8-16-31(30)37-34(38)41-24-10-9-17-32(39)36-23-22-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,18-21,29H,9-10,17,22-24H2,(H,36,39)
InChIKeyWXWAAHSFZIENEC-UHFFFAOYSA-N
XLogP7.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042
N-(2-fluorophenyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744056
N-ethoxy-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744055
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2121008
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
4-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 42736302
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423

Frequently Asked Questions

What is the IUPAC name of N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The IUPAC name of N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide (CID 42734563) is N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide.
What is the SMILES notation for N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The canonical SMILES for N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide is O=C(CCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The InChIKey is WXWAAHSFZIENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O2S/c35-27-18-20-28(21-19-27)38-33(40)30-15-7-8-16-31(30)37-34(38)41-24-10-9-17-32(39)36-23-22-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,11-16,18-21,29H,9-10,17,22-24H2,(H,36,39).
What are the key properties of N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide has a molecular weight of 565.71 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide is sourced from PubChem (CID 42734563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).