1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one

C19H28N4O4S — CID 56533669

IUPAC1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CCC(=O)N2CCN(CCS(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C19H28N4O4S/c1-3-22-16-6-4-5-7-17(16)23(19(22)25)9-8-18(24)21-12-10-20(11-13-21)14-15-28(2,26)27/h4-7H,3,8-15H2,1-2H3
InChIKeyAACWIXHVBAPPPF-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.40
Rot. Bonds7

About 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one

1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one (PubChem CID 56533669) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
PubChem CID56533669
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
SMILESCCn1c(=O)n(CCC(=O)N2CCN(CCS(C)(=O)=O)CC2)c2ccccc21
InChIInChI=1S/C19H28N4O4S/c1-3-22-16-6-4-5-7-17(16)23(19(22)25)9-8-18(24)21-12-10-20(11-13-21)14-15-28(2,26)27/h4-7H,3,8-15H2,1-2H3
InChIKeyAACWIXHVBAPPPF-UHFFFAOYSA-N
XLogP0.40
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-4-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperazine-1-carboxamide
CID 38719285
3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 56533995
1-methyl-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 115591774
1-ethyl-3-(2-ethylsulfonylethyl)benzimidazol-2-one
CID 115663107
1-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-3-propylbenzimidazol-2-one
CID 119560953
1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 16589727
4-hydroxy-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119251628
1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 119374924
1-ethyl-3-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 31947890
1-[4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56544721
1-[2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-ethylbenzimidazol-2-one
CID 34564059
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one (CID 56533669) is 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one is CCn1c(=O)n(CCC(=O)N2CCN(CCS(C)(=O)=O)CC2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
The InChIKey is AACWIXHVBAPPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-3-22-16-6-4-5-7-17(16)23(19(22)25)9-8-18(24)21-12-10-20(11-13-21)14-15-28(2,26)27/h4-7H,3,8-15H2,1-2H3.
What are the key properties of 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one?
1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one has a molecular weight of 408.52 g/mol, XLogP of 0.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one is sourced from PubChem (CID 56533669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).