1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride

C20H23ClN4OS — CID 120878619

IUPAC1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C20H22N4OS.ClH/c1-23-10-9-22-20(23)18-13-21-8-11-24(18)19(25)14-26-17-7-6-15-4-2-3-5-16(15)12-17;/h2-7,9-10,12,18,21H,8,11,13-14H2,1H3;1H
InChIKeyFKMRUTYUPHMYMY-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.26
Rot. Bonds4

About 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride (PubChem CID 120878619) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
PubChem CID120878619
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CSc1ccc2ccccc2c1
InChIInChI=1S/C20H22N4OS.ClH/c1-23-10-9-22-20(23)18-13-21-8-11-24(18)19(25)14-26-17-7-6-15-4-2-3-5-16(15)12-17;/h2-7,9-10,12,18,21H,8,11,13-14H2,1H3;1H
InChIKeyFKMRUTYUPHMYMY-UHFFFAOYSA-N
XLogP3.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;hydrochloride
CID 120879981
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 120878290
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 120879518
N-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide;hydrochloride
CID 120877375
3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120877447
2-(2,5-dimethylphenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879961
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-naphthalen-2-ylcyclopropyl)methanone
CID 120878210
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylbutan-1-one
CID 120880922
1-benzofuran-2-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120877663
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 120878807
3-(2-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878635

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride (CID 120878619) is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)CSc1ccc2ccccc2c1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
The InChIKey is FKMRUTYUPHMYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS.ClH/c1-23-10-9-22-20(23)18-13-21-8-11-24(18)19(25)14-26-17-7-6-15-4-2-3-5-16(15)12-17;/h2-7,9-10,12,18,21H,8,11,13-14H2,1H3;1H.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride?
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride has a molecular weight of 402.95 g/mol, XLogP of 3.26, 4 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]-2-naphthalen-2-ylsulfanylethanone;hydrochloride is sourced from PubChem (CID 120878619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).