N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide

C28H26F3N3O2S — CID 4214188

IUPACN-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
SMILESO=C(CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C28H26F3N3O2S/c29-28(30,31)21-12-9-13-22(18-21)34-26(36)23-14-6-7-15-24(23)33-27(34)37-17-8-2-5-16-25(35)32-19-20-10-3-1-4-11-20/h1,3-4,6-7,9-15,18H,2,5,8,16-17,19H2,(H,32,35)
InChIKeyFOAQDIIUYDMQFS-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.37
Rot. Bonds10

About N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide

N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide (PubChem CID 4214188) has the molecular formula C28H26F3N3O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide.

Molecular Properties

Compound NameN-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
PubChem CID4214188
Molecular FormulaC28H26F3N3O2S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
SMILESO=C(CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C28H26F3N3O2S/c29-28(30,31)21-12-9-13-22(18-21)34-26(36)23-14-6-7-15-24(23)33-27(34)37-17-8-2-5-16-25(35)32-19-20-10-3-1-4-11-20/h1,3-4,6-7,9-15,18H,2,5,8,16-17,19H2,(H,32,35)
InChIKeyFOAQDIIUYDMQFS-UHFFFAOYSA-N
XLogP6.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide 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

N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3637227
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2433644
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
CID 42735235
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
The IUPAC name of N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide (CID 4214188) is N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide.
What is the SMILES notation for N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
The canonical SMILES for N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide is O=C(CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
The InChIKey is FOAQDIIUYDMQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2S/c29-28(30,31)21-12-9-13-22(18-21)34-26(36)23-14-6-7-15-24(23)33-27(34)37-17-8-2-5-16-25(35)32-19-20-10-3-1-4-11-20/h1,3-4,6-7,9-15,18H,2,5,8,16-17,19H2,(H,32,35).
What are the key properties of N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide has a molecular weight of 525.60 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide is sourced from PubChem (CID 4214188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).