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

C16H22N4OS — CID 56779012

IUPAC1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1cnn(CC2CCCCN2C(=O)Cc2csc(C)n2)c1
InChIInChI=1S/C16H22N4OS/c1-12-8-17-19(9-12)10-15-5-3-4-6-20(15)16(21)7-14-11-22-13(2)18-14/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeyHUMQWYGYRCBAQO-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.58
Rot. Bonds4

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

1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 56779012) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID56779012
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1cnn(CC2CCCCN2C(=O)Cc2csc(C)n2)c1
InChIInChI=1S/C16H22N4OS/c1-12-8-17-19(9-12)10-15-5-3-4-6-20(15)16(21)7-14-11-22-13(2)18-14/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeyHUMQWYGYRCBAQO-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 56779012) is 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1cnn(CC2CCCCN2C(=O)Cc2csc(C)n2)c1.
What is the InChIKey of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is HUMQWYGYRCBAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-8-17-19(9-12)10-15-5-3-4-6-20(15)16(21)7-14-11-22-13(2)18-14/h8-9,11,15H,3-7,10H2,1-2H3.
What are the key properties of 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 318.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 56779012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).