N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C24H17F3N4O3S — CID 16745804

IUPACN-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17F3N4O3S/c1-34-19-10-15(21(32)29-17-4-2-3-16(11-17)24(25,26)27)9-18(12-19)30-22(33)20-13-35-23(31-20)14-5-7-28-8-6-14/h2-13H,1H3,(H,29,32)(H,30,33)
InChIKeyGXCXPPQJIBHPGS-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.74
Rot. Bonds6

About N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 16745804) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID16745804
Molecular FormulaC24H17F3N4O3S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC NameN-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17F3N4O3S/c1-34-19-10-15(21(32)29-17-4-2-3-16(11-17)24(25,26)27)9-18(12-19)30-22(33)20-13-35-23(31-20)14-5-7-28-8-6-14/h2-13H,1H3,(H,29,32)(H,30,33)
InChIKeyGXCXPPQJIBHPGS-UHFFFAOYSA-N
XLogP5.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 16745804) is N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is COc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is GXCXPPQJIBHPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c1-34-19-10-15(21(32)29-17-4-2-3-16(11-17)24(25,26)27)9-18(12-19)30-22(33)20-13-35-23(31-20)14-5-7-28-8-6-14/h2-13H,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).