2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide

C28H25F3N4O2S — CID 46136473

IUPAC2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2)n1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N4O2S/c29-28(30,31)22-11-7-10-21(16-22)17-32-25(36)14-15-35(18-20-8-3-1-4-9-20)26(37)24-19-38-27(34-24)33-23-12-5-2-6-13-23/h1-13,16,19H,14-15,17-18H2,(H,32,36)(H,33,34)
InChIKeyLYIHCXQQHDKSGM-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.25
Rot. Bonds10

About 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide

2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 46136473) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide
PubChem CID46136473
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide
SMILESO=C(CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2)n1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H25F3N4O2S/c29-28(30,31)22-11-7-10-21(16-22)17-32-25(36)14-15-35(18-20-8-3-1-4-9-20)26(37)24-19-38-27(34-24)33-23-12-5-2-6-13-23/h1-13,16,19H,14-15,17-18H2,(H,32,36)(H,33,34)
InChIKeyLYIHCXQQHDKSGM-UHFFFAOYSA-N
XLogP6.25
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[3-(2-methylpropylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
CID 42813259
2-anilino-N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 46136477
N-benzyl-2-(3-methylanilino)-N-[3-oxo-3-(propylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46136429
N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 42813196
N-cyclopropyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
CID 42813263
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxamide
CID 46136331
N-(3-methylbutyl)-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]pyrazine-2-carboxamide
CID 42783168
N-benzyl-2-(2-chloroanilino)-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 46136575
5-methyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-N-propylpyrazine-2-carboxamide
CID 4170520
N-benzyl-2-(2-methoxyanilino)-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46137372
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide (CID 46136473) is 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide is O=C(CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2)n1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LYIHCXQQHDKSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c29-28(30,31)22-11-7-10-21(16-22)17-32-25(36)14-15-35(18-20-8-3-1-4-9-20)26(37)24-19-38-27(34-24)33-23-12-5-2-6-13-23/h1-13,16,19H,14-15,17-18H2,(H,32,36)(H,33,34).
What are the key properties of 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide?
2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-benzyl-N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46136473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).