2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone

C22H24F3N5OS — CID 143488933

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2ncc(C3CCN(C(=O)Cn4nc(C)nc4C)CC3)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5OS/c1-13-8-17(10-18(9-13)22(23,24)25)21-26-11-19(32-21)16-4-6-29(7-5-16)20(31)12-30-15(3)27-14(2)28-30/h8-11,16H,4-7,12H2,1-3H3
InChIKeyRBZBKNROSMTNGL-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.75
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 143488933) has the molecular formula C22H24F3N5OS and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone
PubChem CID143488933
Molecular FormulaC22H24F3N5OS
Molecular Weight463.53 g/mol
Exact Mass463.17
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc(-c2ncc(C3CCN(C(=O)Cn4nc(C)nc4C)CC3)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24F3N5OS/c1-13-8-17(10-18(9-13)22(23,24)25)21-26-11-19(32-21)16-4-6-29(7-5-16)20(31)12-30-15(3)27-14(2)28-30/h8-11,16H,4-7,12H2,1-3H3
InChIKeyRBZBKNROSMTNGL-UHFFFAOYSA-N
XLogP4.75
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone (CID 143488933) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone is Cc1cc(-c2ncc(C3CCN(C(=O)Cn4nc(C)nc4C)CC3)s2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is RBZBKNROSMTNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5OS/c1-13-8-17(10-18(9-13)22(23,24)25)21-26-11-19(32-21)16-4-6-29(7-5-16)20(31)12-30-15(3)27-14(2)28-30/h8-11,16H,4-7,12H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 463.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 143488933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).