[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

C14H15F3N4O3S — CID 56897645

IUPAC[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC[C@H](O)[C@@H](O)C3)cs2)n1
InChIInChI=1S/C14H15F3N4O3S/c1-7-4-11(14(15,16)17)21(19-7)13-18-8(6-25-13)12(24)20-3-2-9(22)10(23)5-20/h4,6,9-10,22-23H,2-3,5H2,1H3/t9-,10-/m0/s1
InChIKeyXXKFSAWZDVWRTM-UWVGGRQHSA-N
MW376.36 g/mol
LogP1.22
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 56897645) has the molecular formula C14H15F3N4O3S and a molecular weight of 376.36 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID56897645
Molecular FormulaC14H15F3N4O3S
Molecular Weight376.36 g/mol
Exact Mass376.08
IUPAC Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC[C@H](O)[C@@H](O)C3)cs2)n1
InChIInChI=1S/C14H15F3N4O3S/c1-7-4-11(14(15,16)17)21(19-7)13-18-8(6-25-13)12(24)20-3-2-9(22)10(23)5-20/h4,6,9-10,22-23H,2-3,5H2,1H3/t9-,10-/m0/s1
InChIKeyXXKFSAWZDVWRTM-UWVGGRQHSA-N
XLogP1.22
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,4-oxazepan-6-ol
CID 70760304
2-[Methyl-[2-[methyl-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 67254023
4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)thiomorpholine
CID 118773027
4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,2,3,6-tetrahydropyridine
CID 119063578
[(4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
CID 168452069
[2-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 1487646
2-[4-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]-1-piperazinyl]-4-thiazolecarboxylic acid
CID 67151088
2-[4-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 67608548
2-[2-[[2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]acetyl]-methylamino]ethyl-methylamino]-1,3-thiazole-4-carboxylic acid
CID 144208275
(4-methylpiperazino){2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanone
CID 1477903
(3S*,4R*)-3-ethyl-4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)piperidin-4-ol
CID 56758357
(3S)-3-ethyl-4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)morpholine
CID 70782023

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (CID 56897645) is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC[C@H](O)[C@@H](O)C3)cs2)n1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is XXKFSAWZDVWRTM-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H15F3N4O3S/c1-7-4-11(14(15,16)17)21(19-7)13-18-8(6-25-13)12(24)20-3-2-9(22)10(23)5-20/h4,6,9-10,22-23H,2-3,5H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 376.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 56897645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).