1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one

C22H26N4O5S — CID 19259544

IUPAC1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
SMILESCc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c1
InChIInChI=1S/C22H26N4O5S/c1-16-5-4-6-17(13-16)31-15-21(27)25-9-11-26(12-10-25)32(29,30)18-7-8-19-20(14-18)24(3)22(28)23(19)2/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyRVVDZYQDQJVDCW-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.10
Rot. Bonds5

About 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one

1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one (PubChem CID 19259544) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
PubChem CID19259544
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
SMILESCc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c1
InChIInChI=1S/C22H26N4O5S/c1-16-5-4-6-17(13-16)31-15-21(27)25-9-11-26(12-10-25)32(29,30)18-7-8-19-20(14-18)24(3)22(28)23(19)2/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyRVVDZYQDQJVDCW-UHFFFAOYSA-N
XLogP1.10
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112753
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
2-[4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpiperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 19259569
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259530
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one (CID 19259544) is 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one is Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)c1.
What is the InChIKey of 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one?
The InChIKey is RVVDZYQDQJVDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-16-5-4-6-17(13-16)31-15-21(27)25-9-11-26(12-10-25)32(29,30)18-7-8-19-20(14-18)24(3)22(28)23(19)2/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one?
1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one has a molecular weight of 458.54 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one is sourced from PubChem (CID 19259544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).