(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C20H18F3N3OS — CID 9308126

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c(C)c1
InChIInChI=1S/C20H18F3N3OS/c1-11-8-9-15(12(2)10-11)24-17(27)13(3)28-18-14-6-4-5-7-16(14)25-19(26-18)20(21,22)23/h4-10,13H,1-3H3,(H,24,27)/t13-/m0/s1
InChIKeyOFDGTIWDYQEJFM-ZDUSSCGKSA-N
MW405.45 g/mol
LogP5.38
Rot. Bonds4

About (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 9308126) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID9308126
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c(C)c1
InChIInChI=1S/C20H18F3N3OS/c1-11-8-9-15(12(2)10-11)24-17(27)13(3)28-18-14-6-4-5-7-16(14)25-19(26-18)20(21,22)23/h4-10,13H,1-3H3,(H,24,27)/t13-/m0/s1
InChIKeyOFDGTIWDYQEJFM-ZDUSSCGKSA-N
XLogP5.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308147
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 24579334
N-naphthalen-2-yl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 18291106
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41131795
N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 43015451
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
(2R)-N-(2,4-dimethylphenyl)-2-phenylsulfanylpropanamide
CID 846798
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 27976022
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 9308126) is (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nc(C(F)(F)F)nc3ccccc23)c(C)c1.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is OFDGTIWDYQEJFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-11-8-9-15(12(2)10-11)24-17(27)13(3)28-18-14-6-4-5-7-16(14)25-19(26-18)20(21,22)23/h4-10,13H,1-3H3,(H,24,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 405.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 9308126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).