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

C16H25N3OS — CID 56763949

IUPAC2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(12-21-15-3-1-2-4-15)19-8-5-14(6-9-19)11-18-10-7-17-13-18/h7,10,13-15H,1-6,8-9,11-12H2
InChIKeyMTEJXQDZHMYSQM-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.80
Rot. Bonds5

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

2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 56763949) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID56763949
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(12-21-15-3-1-2-4-15)19-8-5-14(6-9-19)11-18-10-7-17-13-18/h7,10,13-15H,1-6,8-9,11-12H2
InChIKeyMTEJXQDZHMYSQM-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-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 56763949) is 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CSC1CCCC1)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is MTEJXQDZHMYSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c20-16(12-21-15-3-1-2-4-15)19-8-5-14(6-9-19)11-18-10-7-17-13-18/h7,10,13-15H,1-6,8-9,11-12H2.
What are the key properties of 2-cyclopentylsulfanyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[4-(imidazol-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-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56763949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).