N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

C13H16F3N3O2S — CID 110717422

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESCc1nc(CNC(=O)C2CCN(C(=O)C(F)(F)F)CC2)cs1
InChIInChI=1S/C13H16F3N3O2S/c1-8-18-10(7-22-8)6-17-11(20)9-2-4-19(5-3-9)12(21)13(14,15)16/h7,9H,2-6H2,1H3,(H,17,20)
InChIKeyNZSZJKAGUXJRBJ-UHFFFAOYSA-N
MW335.35 g/mol
LogP1.87
Rot. Bonds3

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 110717422) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID110717422
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESCc1nc(CNC(=O)C2CCN(C(=O)C(F)(F)F)CC2)cs1
InChIInChI=1S/C13H16F3N3O2S/c1-8-18-10(7-22-8)6-17-11(20)9-2-4-19(5-3-9)12(21)13(14,15)16/h7,9H,2-6H2,1H3,(H,17,20)
InChIKeyNZSZJKAGUXJRBJ-UHFFFAOYSA-N
XLogP1.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 110717422) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is Cc1nc(CNC(=O)C2CCN(C(=O)C(F)(F)F)CC2)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is NZSZJKAGUXJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-8-18-10(7-22-8)6-17-11(20)9-2-4-19(5-3-9)12(21)13(14,15)16/h7,9H,2-6H2,1H3,(H,17,20).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 335.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 110717422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).