2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide

C24H26F3N3O2S — CID 42735235

IUPAC2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
SMILESCCCCCNC(=O)C(CC)Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O2S/c1-3-5-8-14-28-21(31)20(4-2)33-23-29-19-13-7-6-12-18(19)22(32)30(23)17-11-9-10-16(15-17)24(25,26)27/h6-7,9-13,15,20H,3-5,8,14H2,1-2H3,(H,28,31)
InChIKeyAXSHNOOFNYXJTL-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.58
Rot. Bonds9

About 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide

2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide (PubChem CID 42735235) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide.

Molecular Properties

Compound Name2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
PubChem CID42735235
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC Name2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
SMILESCCCCCNC(=O)C(CC)Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H26F3N3O2S/c1-3-5-8-14-28-21(31)20(4-2)33-23-29-19-13-7-6-12-18(19)22(32)30(23)17-11-9-10-16(15-17)24(25,26)27/h6-7,9-13,15,20H,3-5,8,14H2,1-2H3,(H,28,31)
InChIKeyAXSHNOOFNYXJTL-UHFFFAOYSA-N
XLogP5.58
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.58
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-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
CID 42735233
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232
N-cyclohexyl-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 42735167
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23858589
N-butan-2-yl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42736386
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide?
The IUPAC name of 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide (CID 42735235) is 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide.
What is the SMILES notation for 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide?
The canonical SMILES for 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide is CCCCCNC(=O)C(CC)Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide?
The InChIKey is AXSHNOOFNYXJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-3-5-8-14-28-21(31)20(4-2)33-23-29-19-13-7-6-12-18(19)22(32)30(23)17-11-9-10-16(15-17)24(25,26)27/h6-7,9-13,15,20H,3-5,8,14H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide?
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide has a molecular weight of 477.55 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide is sourced from PubChem (CID 42735235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).