N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H23F3N4O4S — CID 3713772

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H23F3N4O4S/c1-36-20-7-6-15(21(29)33)12-18(20)30-22(34)19-13-37-23(31-19)14-8-10-32(11-9-14)24(35)16-4-2-3-5-17(16)25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H2,29,33)(H,30,34)
InChIKeyKTVJTEQWLWRVIL-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.54
Rot. Bonds6

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3713772) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3713772
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C25H23F3N4O4S/c1-36-20-7-6-15(21(29)33)12-18(20)30-22(34)19-13-37-23(31-19)14-8-10-32(11-9-14)24(35)16-4-2-3-5-17(16)25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H2,29,33)(H,30,34)
InChIKeyKTVJTEQWLWRVIL-UHFFFAOYSA-N
XLogP4.54
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3713772) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is KTVJTEQWLWRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-36-20-7-6-15(21(29)33)12-18(20)30-22(34)19-13-37-23(31-19)14-8-10-32(11-9-14)24(35)16-4-2-3-5-17(16)25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H2,29,33)(H,30,34).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3713772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).