2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone

C17H22N4OS — CID 25284821

IUPAC2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
SMILESCn1ccnc1N1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C17H22N4OS/c1-19-8-7-18-17(19)21-11-9-20(10-12-21)16(22)14-23-13-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3
InChIKeyIFBPVSUDOOAJCH-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.00
Rot. Bonds5

About 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone

2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 25284821) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
PubChem CID25284821
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
SMILESCn1ccnc1N1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C17H22N4OS/c1-19-8-7-18-17(19)21-11-9-20(10-12-21)16(22)14-23-13-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3
InChIKeyIFBPVSUDOOAJCH-UHFFFAOYSA-N
XLogP2.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone (CID 25284821) is 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone is Cn1ccnc1N1CCN(C(=O)CSCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is IFBPVSUDOOAJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-19-8-7-18-17(19)21-11-9-20(10-12-21)16(22)14-23-13-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 330.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 25284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).