N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide

C20H18F3N3OS — CID 46948559

IUPACN-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C20H18F3N3OS/c1-12-2-6-14(7-3-12)18(27)26-19-25-17(11-28-19)16(24)10-13-4-8-15(9-5-13)20(21,22)23/h2-9,11,16H,10,24H2,1H3,(H,25,26,27)
InChIKeyBCUYPBIODKWPRI-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.97
Rot. Bonds5

About N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide

N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide (PubChem CID 46948559) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
PubChem CID46948559
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC NameN-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C20H18F3N3OS/c1-12-2-6-14(7-3-12)18(27)26-19-25-17(11-28-19)16(24)10-13-4-8-15(9-5-13)20(21,22)23/h2-9,11,16H,10,24H2,1H3,(H,25,26,27)
InChIKeyBCUYPBIODKWPRI-UHFFFAOYSA-N
XLogP4.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide (CID 46948559) is N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
The InChIKey is BCUYPBIODKWPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-12-2-6-14(7-3-12)18(27)26-19-25-17(11-28-19)16(24)10-13-4-8-15(9-5-13)20(21,22)23/h2-9,11,16H,10,24H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide?
N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide has a molecular weight of 405.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 46948559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).