1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

C20H21ClN4OS — CID 40673779

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C20H21ClN4OS/c1-23-18-8-3-2-7-17(18)22-20(23)27-14-19(26)25-11-9-24(10-12-25)16-6-4-5-15(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyXMRFUQOJCHRQMM-UHFFFAOYSA-N
MW400.94 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 40673779) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
PubChem CID40673779
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C20H21ClN4OS/c1-23-18-8-3-2-7-17(18)22-20(23)27-14-19(26)25-11-9-24(10-12-25)16-6-4-5-15(21)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyXMRFUQOJCHRQMM-UHFFFAOYSA-N
XLogP3.67
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one
CID 46324941
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099155
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 8809778
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 47058492
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 60608065
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
N-(2,6-dimethylphenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 27929631
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46417335

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (CID 40673779) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is XMRFUQOJCHRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-23-18-8-3-2-7-17(18)22-20(23)27-14-19(26)25-11-9-24(10-12-25)16-6-4-5-15(21)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 400.94 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 40673779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).