2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone

C21H26F2N2O2S — CID 164556691

IUPAC2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H26F2N2O2S/c22-18-6-5-14(11-19(18)23)16-12-17(16)21(27)25-9-7-24(8-10-25)20(26)13-28-15-3-1-2-4-15/h5-6,11,15-17H,1-4,7-10,12-13H2/t16-,17+/m1/s1
InChIKeyCRAOMZWOCNYEOO-SJORKVTESA-N
MW408.51 g/mol
LogP3.41
Rot. Bonds5

About 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone

2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone (PubChem CID 164556691) has the molecular formula C21H26F2N2O2S and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
PubChem CID164556691
Molecular FormulaC21H26F2N2O2S
Molecular Weight408.51 g/mol
Exact Mass408.17
IUPAC Name2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSC1CCCC1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H26F2N2O2S/c22-18-6-5-14(11-19(18)23)16-12-17(16)21(27)25-9-7-24(8-10-25)20(26)13-28-15-3-1-2-4-15/h5-6,11,15-17H,1-4,7-10,12-13H2/t16-,17+/m1/s1
InChIKeyCRAOMZWOCNYEOO-SJORKVTESA-N
XLogP3.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.41
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-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone (CID 164556691) is 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone is O=C(CSC1CCCC1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
The InChIKey is CRAOMZWOCNYEOO-SJORKVTESA-N. The full InChI is InChI=1S/C21H26F2N2O2S/c22-18-6-5-14(11-19(18)23)16-12-17(16)21(27)25-9-7-24(8-10-25)20(26)13-28-15-3-1-2-4-15/h5-6,11,15-17H,1-4,7-10,12-13H2/t16-,17+/m1/s1.
What are the key properties of 2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone?
2-cyclopentylsulfanyl-1-[4-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone has a molecular weight of 408.51 g/mol, XLogP of 3.41, 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-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164556691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).