2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

C16H25N3OS — CID 71781162

IUPAC2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(13-21-15-4-1-2-5-15)18-10-6-14(7-11-18)12-19-9-3-8-17-19/h3,8-9,14-15H,1-2,4-7,10-13H2
InChIKeyDXSDBFCDBXMYQZ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.80
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone

2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 71781162) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID71781162
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(13-21-15-4-1-2-5-15)18-10-6-14(7-11-18)12-19-9-3-8-17-19/h3,8-9,14-15H,1-2,4-7,10-13H2
InChIKeyDXSDBFCDBXMYQZ-UHFFFAOYSA-N
XLogP2.80
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 71781162) is 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is DXSDBFCDBXMYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c20-16(13-21-15-4-1-2-5-15)18-10-6-14(7-11-18)12-19-9-3-8-17-19/h3,8-9,14-15H,1-2,4-7,10-13H2.
What are the key properties of 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 307.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 71781162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).