3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

C16H22N4OS — CID 45197361

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCCCC2c2nccs2)n1
InChIInChI=1S/C16H22N4OS/c1-12-11-13(2)20(18-12)9-6-15(21)19-8-4-3-5-14(19)16-17-7-10-22-16/h7,10-11,14H,3-6,8-9H2,1-2H3
InChIKeyJUQJLOKBGVWTDL-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.10
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 45197361) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID45197361
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCCCC2c2nccs2)n1
InChIInChI=1S/C16H22N4OS/c1-12-11-13(2)20(18-12)9-6-15(21)19-8-4-3-5-14(19)16-17-7-10-22-16/h7,10-11,14H,3-6,8-9H2,1-2H3
InChIKeyJUQJLOKBGVWTDL-UHFFFAOYSA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
CID 50962019
1-(3-Pyrazol-1-ylpiperidin-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 53562868
N,N-dimethyl-2-[4-[[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 53605575
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 53620682
2-(2-Ethyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 53621505
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 53623882
2-(2-Methyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778842
1-[2-[(4-Methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779012
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779489
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 56779575
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56779791
(2-Cyclopropyl-1,3-thiazol-4-yl)-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 56779825

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one (CID 45197361) is 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2CCCCC2c2nccs2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is JUQJLOKBGVWTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-11-13(2)20(18-12)9-6-15(21)19-8-4-3-5-14(19)16-17-7-10-22-16/h7,10-11,14H,3-6,8-9H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 318.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45197361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).