2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone

C18H19ClN2O3S — CID 134021917

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C18H19ClN2O3S/c19-16-3-1-2-14(10-16)12-25-13-17(22)20-5-7-21(8-6-20)18(23)15-4-9-24-11-15/h1-4,9-11H,5-8,12-13H2
InChIKeyVOKNLBSSTREKRU-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.15
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone

2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 134021917) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID134021917
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1cccc(Cl)c1)N1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C18H19ClN2O3S/c19-16-3-1-2-14(10-16)12-25-13-17(22)20-5-7-21(8-6-20)18(23)15-4-9-24-11-15/h1-4,9-11H,5-8,12-13H2
InChIKeyVOKNLBSSTREKRU-UHFFFAOYSA-N
XLogP3.15
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 134021902
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
1-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452318
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86891190
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31148775
N-[1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46461940
2-(2-chlorophenyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
CID 32528222
2-(3-chlorophenyl)-1-(furan-3-yl)ethanone
CID 62505293
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 32520597

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone (CID 134021917) is 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone is O=C(CSCc1cccc(Cl)c1)N1CCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is VOKNLBSSTREKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-16-3-1-2-14(10-16)12-25-13-17(22)20-5-7-21(8-6-20)18(23)15-4-9-24-11-15/h1-4,9-11H,5-8,12-13H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone?
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 378.88 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134021917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).