2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone

C21H37FN4O2S — CID 171423820

IUPAC2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone
SMILESO=C(CSC1NCCN1C1CCCC(F)C1)N1CCN(C2CCC(O)CC2)CC1
InChIInChI=1S/C21H37FN4O2S/c22-16-2-1-3-18(14-16)26-9-8-23-21(26)29-15-20(28)25-12-10-24(11-13-25)17-4-6-19(27)7-5-17/h16-19,21,23,27H,1-15H2
InChIKeyDCOCCBKPRDBCLL-UHFFFAOYSA-N
MW428.62 g/mol
LogP1.64
Rot. Bonds5

About 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone

2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone (PubChem CID 171423820) has the molecular formula C21H37FN4O2S and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone
PubChem CID171423820
Molecular FormulaC21H37FN4O2S
Molecular Weight428.62 g/mol
Exact Mass428.26
IUPAC Name2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone
SMILESO=C(CSC1NCCN1C1CCCC(F)C1)N1CCN(C2CCC(O)CC2)CC1
InChIInChI=1S/C21H37FN4O2S/c22-16-2-1-3-18(14-16)26-9-8-23-21(26)29-15-20(28)25-12-10-24(11-13-25)17-4-6-19(27)7-5-17/h16-19,21,23,27H,1-15H2
InChIKeyDCOCCBKPRDBCLL-UHFFFAOYSA-N
XLogP1.64
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone (CID 171423820) is 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone is O=C(CSC1NCCN1C1CCCC(F)C1)N1CCN(C2CCC(O)CC2)CC1.
What is the InChIKey of 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone?
The InChIKey is DCOCCBKPRDBCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN4O2S/c22-16-2-1-3-18(14-16)26-9-8-23-21(26)29-15-20(28)25-12-10-24(11-13-25)17-4-6-19(27)7-5-17/h16-19,21,23,27H,1-15H2.
What are the key properties of 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone?
2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone has a molecular weight of 428.62 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorocyclohexyl)imidazolidin-2-yl]sulfanyl-1-[4-(4-hydroxycyclohexyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 171423820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).