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

C25H28F3N3O2S — CID 42744071

IUPACN-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
SMILESCCCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O2S/c1-2-3-15-29-22(32)14-5-4-8-16-34-24-30-21-13-7-6-12-20(21)23(33)31(24)19-11-9-10-18(17-19)25(26,27)28/h6-7,9-13,17H,2-5,8,14-16H2,1H3,(H,29,32)
InChIKeyDOJZPMANVOYBEJ-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.97
Rot. Bonds11

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

N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide (PubChem CID 42744071) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide.

Molecular Properties

Compound NameN-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
PubChem CID42744071
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC NameN-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
SMILESCCCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O2S/c1-2-3-15-29-22(32)14-5-4-8-16-34-24-30-21-13-7-6-12-20(21)23(33)31(24)19-11-9-10-18(17-19)25(26,27)28/h6-7,9-13,17H,2-5,8,14-16H2,1H3,(H,29,32)
InChIKeyDOJZPMANVOYBEJ-UHFFFAOYSA-N
XLogP5.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.97
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

N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
CID 42735235
2-[6-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxohexyl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3637227
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
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-(2-pyridin-2-ylethyl)acetamide
CID 42735214
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
CID 42735233

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
The IUPAC name of N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide (CID 42744071) is N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide.
What is the SMILES notation for N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
The canonical SMILES for N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide is CCCCNC(=O)CCCCCSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
The InChIKey is DOJZPMANVOYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-2-3-15-29-22(32)14-5-4-8-16-34-24-30-21-13-7-6-12-20(21)23(33)31(24)19-11-9-10-18(17-19)25(26,27)28/h6-7,9-13,17H,2-5,8,14-16H2,1H3,(H,29,32).
What are the key properties of N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide?
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide has a molecular weight of 491.58 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide is sourced from PubChem (CID 42744071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).