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

C16H22N4OS — CID 56779791

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1cc(C)n(C2CCCN(C(=O)Cc3csc(C)n3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-11-7-12(2)20(18-11)15-5-4-6-19(9-15)16(21)8-14-10-22-13(3)17-14/h7,10,15H,4-6,8-9H2,1-3H3
InChIKeyDJDNTGMZTLZJEL-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.67
Rot. Bonds3

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

1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 56779791) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID56779791
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1cc(C)n(C2CCCN(C(=O)Cc3csc(C)n3)C2)n1
InChIInChI=1S/C16H22N4OS/c1-11-7-12(2)20(18-11)15-5-4-6-19(9-15)16(21)8-14-10-22-13(3)17-14/h7,10,15H,4-6,8-9H2,1-3H3
InChIKeyDJDNTGMZTLZJEL-UHFFFAOYSA-N
XLogP2.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 56779791) is 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1cc(C)n(C2CCCN(C(=O)Cc3csc(C)n3)C2)n1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is DJDNTGMZTLZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-7-12(2)20(18-11)15-5-4-6-19(9-15)16(21)8-14-10-22-13(3)17-14/h7,10,15H,4-6,8-9H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 318.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 56779791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).