2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C20H21ClN4OS — CID 2090188

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClN4OS/c21-15-4-3-5-16(12-15)24-8-10-25(11-9-24)20(26)14-27-13-19-22-17-6-1-2-7-18(17)23-19/h1-7,12H,8-11,13-14H2,(H,22,23)
InChIKeyFXLZIWSUWYRMTB-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.80
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 2090188) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID2090188
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H21ClN4OS/c21-15-4-3-5-16(12-15)24-8-10-25(11-9-24)20(26)14-27-13-19-22-17-6-1-2-7-18(17)23-19/h1-7,12H,8-11,13-14H2,(H,22,23)
InChIKeyFXLZIWSUWYRMTB-UHFFFAOYSA-N
XLogP3.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 100520841
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol
CID 91899567
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797586
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)acetamide
CID 8762462
2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 989122
[4-(3-chlorophenyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9208332

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 2090188) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is FXLZIWSUWYRMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c21-15-4-3-5-16(12-15)24-8-10-25(11-9-24)20(26)14-27-13-19-22-17-6-1-2-7-18(17)23-19/h1-7,12H,8-11,13-14H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 400.94 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2090188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).