2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone

C21H27FN2O2S — CID 164556809

IUPAC2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2O2S/c22-16-7-5-15(6-8-16)18-13-19(18)21(26)24-11-9-23(10-12-24)20(25)14-27-17-3-1-2-4-17/h5-8,17-19H,1-4,9-14H2/t18-,19+/m0/s1
InChIKeyUEGOXTCRFYJEPG-RBUKOAKNSA-N
MW390.52 g/mol
LogP3.28
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone

2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone (PubChem CID 164556809) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
PubChem CID164556809
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2O2S/c22-16-7-5-15(6-8-16)18-13-19(18)21(26)24-11-9-23(10-12-24)20(25)14-27-17-3-1-2-4-17/h5-8,17-19H,1-4,9-14H2/t18-,19+/m0/s1
InChIKeyUEGOXTCRFYJEPG-RBUKOAKNSA-N
XLogP3.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone (CID 164556809) is 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone is O=C(CSC1CCCC1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
The InChIKey is UEGOXTCRFYJEPG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c22-16-7-5-15(6-8-16)18-13-19(18)21(26)24-11-9-23(10-12-24)20(25)14-27-17-3-1-2-4-17/h5-8,17-19H,1-4,9-14H2/t18-,19+/m0/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone has a molecular weight of 390.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-1-[4-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164556809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).