2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide

C16H16F3N3OS2 — CID 46880666

IUPAC2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC(Sc3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)
InChIKeyVXTIWKKEIPKNMR-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide

2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 46880666) has the molecular formula C16H16F3N3OS2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID46880666
Molecular FormulaC16H16F3N3OS2
Molecular Weight387.45 g/mol
Exact Mass387.07
IUPAC Name2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC(Sc3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23)
InChIKeyVXTIWKKEIPKNMR-UHFFFAOYSA-N
XLogP4.02
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 46880666) is 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide is NC(=O)c1cnc(N2CCC(Sc3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is VXTIWKKEIPKNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)24-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)23/h1-4,9-10H,5-8H2,(H2,20,23).
What are the key properties of 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide?
2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 387.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46880666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).