methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate

C23H25N3O4S — CID 17476695

IUPACmethyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-29-18-9-7-17(8-10-18)26-20-6-4-3-5-19(20)24-23(26)31-15-21(27)25-13-11-16(12-14-25)22(28)30-2/h3-10,16H,11-15H2,1-2H3
InChIKeyUSUQFMMRCCDSDA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.54
Rot. Bonds6

About methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 17476695) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
PubChem CID17476695
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-29-18-9-7-17(8-10-18)26-20-6-4-3-5-19(20)24-23(26)31-15-21(27)25-13-11-16(12-14-25)22(28)30-2/h3-10,16H,11-15H2,1-2H3
InChIKeyUSUQFMMRCCDSDA-UHFFFAOYSA-N
XLogP3.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25423779
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7870096
N-cyclopropyl-2-[[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]-methylamino]acetamide
CID 41298746
2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 7224396
1-[2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-methylpiperidine-4-carboxamide
CID 43064080
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate (CID 17476695) is methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is USUQFMMRCCDSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-29-18-9-7-17(8-10-18)26-20-6-4-3-5-19(20)24-23(26)31-15-21(27)25-13-11-16(12-14-25)22(28)30-2/h3-10,16H,11-15H2,1-2H3.
What are the key properties of methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 17476695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).