1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H19F3N4O2S — CID 143727528

IUPAC1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CO)cs2)CC1
InChIInChI=1S/C16H19F3N4O2S/c1-10-6-13(16(17,18)19)21-23(10)7-14(25)22-4-2-11(3-5-22)15-20-12(8-24)9-26-15/h6,9,11,24H,2-5,7-8H2,1H3
InChIKeyMRYDBQOJANVURX-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.57
Rot. Bonds4

About 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 143727528) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID143727528
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CO)cs2)CC1
InChIInChI=1S/C16H19F3N4O2S/c1-10-6-13(16(17,18)19)21-23(10)7-14(25)22-4-2-11(3-5-22)15-20-12(8-24)9-26-15/h6,9,11,24H,2-5,7-8H2,1H3
InChIKeyMRYDBQOJANVURX-UHFFFAOYSA-N
XLogP2.57
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 143727528) is 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(CO)cs2)CC1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is MRYDBQOJANVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-10-6-13(16(17,18)19)21-23(10)7-14(25)22-4-2-11(3-5-22)15-20-12(8-24)9-26-15/h6,9,11,24H,2-5,7-8H2,1H3.
What are the key properties of 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 388.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 143727528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).