N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C23H20F3N5OS — CID 55515578

IUPACN,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)C(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H20F3N5OS/c1-14-20(33-21(29-14)17-4-8-18(9-5-17)23(24,25)26)22(32)30(3)15(2)16-6-10-19(11-7-16)31-13-27-12-28-31/h4-13,15H,1-3H3
InChIKeyGFDKBNNKQQKJGJ-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.55
Rot. Bonds5

About N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55515578) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55515578
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC NameN,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)C(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H20F3N5OS/c1-14-20(33-21(29-14)17-4-8-18(9-5-17)23(24,25)26)22(32)30(3)15(2)16-6-10-19(11-7-16)31-13-27-12-28-31/h4-13,15H,1-3H3
InChIKeyGFDKBNNKQQKJGJ-UHFFFAOYSA-N
XLogP5.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 55515578) is N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N(C)C(C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is GFDKBNNKQQKJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-14-20(33-21(29-14)17-4-8-18(9-5-17)23(24,25)26)22(32)30(3)15(2)16-6-10-19(11-7-16)31-13-27-12-28-31/h4-13,15H,1-3H3.
What are the key properties of N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55515578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).