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

C17H17F3N4O2S — CID 110318230

IUPACN-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)cs1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)16(26)24-7-3-12(4-8-24)15(25)22-9-14-23-13(10-27-14)11-1-5-21-6-2-11/h1-2,5-6,10,12H,3-4,7-9H2,(H,22,25)
InChIKeyIKKWSKALDPLJTI-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.62
Rot. Bonds4

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

N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 110318230) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
PubChem CID110318230
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)cs1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)16(26)24-7-3-12(4-8-24)15(25)22-9-14-23-13(10-27-14)11-1-5-21-6-2-11/h1-2,5-6,10,12H,3-4,7-9H2,(H,22,25)
InChIKeyIKKWSKALDPLJTI-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 110318230) is N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is O=C(NCc1nc(-c2ccncc2)cs1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
The InChIKey is IKKWSKALDPLJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c18-17(19,20)16(26)24-7-3-12(4-8-24)15(25)22-9-14-23-13(10-27-14)11-1-5-21-6-2-11/h1-2,5-6,10,12H,3-4,7-9H2,(H,22,25).
What are the key properties of N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide?
N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 110318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).