1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one

C17H22N4OS — CID 120879518

IUPAC1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESCn1ccnc1C1CNCCN1C(=O)CCSc1ccccc1
InChIInChI=1S/C17H22N4OS/c1-20-10-9-19-17(20)15-13-18-8-11-21(15)16(22)7-12-23-14-5-3-2-4-6-14/h2-6,9-10,15,18H,7-8,11-13H2,1H3
InChIKeyGXIDSODYHTWAET-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.08
Rot. Bonds5

About 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 120879518) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
PubChem CID120879518
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESCn1ccnc1C1CNCCN1C(=O)CCSc1ccccc1
InChIInChI=1S/C17H22N4OS/c1-20-10-9-19-17(20)15-13-18-8-11-21(15)16(22)7-12-23-14-5-3-2-4-6-14/h2-6,9-10,15,18H,7-8,11-13H2,1H3
InChIKeyGXIDSODYHTWAET-UHFFFAOYSA-N
XLogP2.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120877447
3-(2-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878635
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120878619
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120880922
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 120878290
1-methyl-3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 120879868
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 120879746
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one;hydrochloride
CID 120877675
3-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880881
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;hydrochloride
CID 120879981
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
2-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878371

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one (CID 120879518) is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one is Cn1ccnc1C1CNCCN1C(=O)CCSc1ccccc1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is GXIDSODYHTWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-20-10-9-19-17(20)15-13-18-8-11-21(15)16(22)7-12-23-14-5-3-2-4-6-14/h2-6,9-10,15,18H,7-8,11-13H2,1H3.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 330.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 120879518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).