N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide

C25H18ClF3N4O2S — CID 3631774

IUPACN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18ClF3N4O2S/c26-19-11-5-9-17(14-19)23-32-33-24(36-23)31-22(35)20(12-15-6-2-1-3-7-15)30-21(34)16-8-4-10-18(13-16)25(27,28)29/h1-11,13-14,20H,12H2,(H,30,34)(H,31,33,35)
InChIKeyAEQFLPQNCYRKII-UHFFFAOYSA-N
MW530.96 g/mol
LogP5.86
Rot. Bonds7

About N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 3631774) has the molecular formula C25H18ClF3N4O2S and a molecular weight of 530.96 g/mol. Its IUPAC name is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID3631774
Molecular FormulaC25H18ClF3N4O2S
Molecular Weight530.96 g/mol
Exact Mass530.08
IUPAC NameN-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18ClF3N4O2S/c26-19-11-5-9-17(14-19)23-32-33-24(36-23)31-22(35)20(12-15-6-2-1-3-7-15)30-21(34)16-8-4-10-18(13-16)25(27,28)29/h1-11,13-14,20H,12H2,(H,30,34)(H,31,33,35)
InChIKeyAEQFLPQNCYRKII-UHFFFAOYSA-N
XLogP5.86
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.96
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 98377685
3,4-dichloro-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42662257
3-chloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42663226
4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93100143
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 42763238
4-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46119473
2,4-dichloro-N-[(2S)-1-oxo-3-phenyl-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]benzamide
CID 93099916
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 3631473
(2R)-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanamide
CID 93100701
N-[(2S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 92961246
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3984133
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide (CID 3631774) is N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is AEQFLPQNCYRKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O2S/c26-19-11-5-9-17(14-19)23-32-33-24(36-23)31-22(35)20(12-15-6-2-1-3-7-15)30-21(34)16-8-4-10-18(13-16)25(27,28)29/h1-11,13-14,20H,12H2,(H,30,34)(H,31,33,35).
What are the key properties of N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.96 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3631774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).