N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide

C23H25F3N4O2S — CID 42735233

IUPACN-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)NCCN(C)C
InChIInChI=1S/C23H25F3N4O2S/c1-4-19(20(31)27-12-13-29(2)3)33-22-28-18-11-6-5-10-17(18)21(32)30(22)16-9-7-8-15(14-16)23(24,25)26/h5-11,14,19H,4,12-13H2,1-3H3,(H,27,31)
InChIKeyFHEWXWRHPMHIPD-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.95
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide

N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide (PubChem CID 42735233) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
PubChem CID42735233
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)NCCN(C)C
InChIInChI=1S/C23H25F3N4O2S/c1-4-19(20(31)27-12-13-29(2)3)33-22-28-18-11-6-5-10-17(18)21(32)30(22)16-9-7-8-15(14-16)23(24,25)26/h5-11,14,19H,4,12-13H2,1-3H3,(H,27,31)
InChIKeyFHEWXWRHPMHIPD-UHFFFAOYSA-N
XLogP3.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
CID 42735235
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
N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23858589
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
CID 2972435
N-butan-2-yl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42736386
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 42735214
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 N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide (CID 42735233) is N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide is CCC(Sc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide?
The InChIKey is FHEWXWRHPMHIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-4-19(20(31)27-12-13-29(2)3)33-22-28-18-11-6-5-10-17(18)21(32)30(22)16-9-7-8-15(14-16)23(24,25)26/h5-11,14,19H,4,12-13H2,1-3H3,(H,27,31).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide?
N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide has a molecular weight of 478.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42735233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).