2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C19H21F3N4O2S — CID 118524496

IUPAC2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc3c(s2)CCCC3=O)CC1
InChIInChI=1S/C19H21F3N4O2S/c1-11-9-15(19(20,21)22)24-26(11)10-16(28)25-7-5-12(6-8-25)18-23-17-13(27)3-2-4-14(17)29-18/h9,12H,2-8,10H2,1H3
InChIKeyIMNCRRQYTLLCCZ-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.59
Rot. Bonds3

About 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 118524496) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID118524496
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc3c(s2)CCCC3=O)CC1
InChIInChI=1S/C19H21F3N4O2S/c1-11-9-15(19(20,21)22)24-26(11)10-16(28)25-7-5-12(6-8-25)18-23-17-13(27)3-2-4-14(17)29-18/h9,12H,2-8,10H2,1H3
InChIKeyIMNCRRQYTLLCCZ-UHFFFAOYSA-N
XLogP3.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Pyrrolidin-1-ylcarbonyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 50967328
1-[4-[4-(2-Methylbutyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57742219
1-[4-(4-Acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethanone
CID 58242734
1-[3-(4-Acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58242747
N,N-diethyl-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 58267596
1-[4-(4-Ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 59140460
1-[4-[4-(Cyclohexylsulfanylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 66887157
1-[4-[4-(Cyclohexylsulfinylmethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 66887712
1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone
CID 67433897
2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-1-{4-[4-(cyclohexylacetyl)-1,3-thiazol-2-yl]piperidin-1-yl}ethanone
CID 67466639
1-[2-[1-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-3-phenylpropan-1-one
CID 67467999
1-[2-[1-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one
CID 67470659

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 118524496) is 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc3c(s2)CCCC3=O)CC1.
What is the InChIKey of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is IMNCRRQYTLLCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-11-9-15(19(20,21)22)24-26(11)10-16(28)25-7-5-12(6-8-25)18-23-17-13(27)3-2-4-14(17)29-18/h9,12H,2-8,10H2,1H3.
What are the key properties of 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 426.46 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 118524496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).