2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone

C18H22FN3OS2 — CID 71800871

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCn1ccnc1SCC1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3OS2/c1-21-11-8-20-18(21)25-12-14-6-9-22(10-7-14)17(23)13-24-16-4-2-15(19)3-5-16/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
InChIKeyOBGSIPCTRBKHES-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.68
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone (PubChem CID 71800871) has the molecular formula C18H22FN3OS2 and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone
PubChem CID71800871
Molecular FormulaC18H22FN3OS2
Molecular Weight379.53 g/mol
Exact Mass379.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCn1ccnc1SCC1CCN(C(=O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FN3OS2/c1-21-11-8-20-18(21)25-12-14-6-9-22(10-7-14)17(23)13-24-16-4-2-15(19)3-5-16/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
InChIKeyOBGSIPCTRBKHES-UHFFFAOYSA-N
XLogP3.68
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone (CID 71800871) is 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone is Cn1ccnc1SCC1CCN(C(=O)CSc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
The InChIKey is OBGSIPCTRBKHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS2/c1-21-11-8-20-18(21)25-12-14-6-9-22(10-7-14)17(23)13-24-16-4-2-15(19)3-5-16/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71800871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).