methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate

C19H28N4O4S — CID 67845831

IUPACmethyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc2c(c1)nc(CCC1CCNCC1)n2C
InChIInChI=1S/C19H28N4O4S/c1-23-17-5-4-15(28(25,26)21-12-9-19(24)27-2)13-16(17)22-18(23)6-3-14-7-10-20-11-8-14/h4-5,13-14,20-21H,3,6-12H2,1-2H3
InChIKeyASMBHKMBBYLJMT-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.35
Rot. Bonds8

About methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate

methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate (PubChem CID 67845831) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate
PubChem CID67845831
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Namemethyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc2c(c1)nc(CCC1CCNCC1)n2C
InChIInChI=1S/C19H28N4O4S/c1-23-17-5-4-15(28(25,26)21-12-9-19(24)27-2)13-16(17)22-18(23)6-3-14-7-10-20-11-8-14/h4-5,13-14,20-21H,3,6-12H2,1-2H3
InChIKeyASMBHKMBBYLJMT-UHFFFAOYSA-N
XLogP1.35
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate with MolForge

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Related Compounds

4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
CID 139646973
3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845712
methyl 3-[[1-(3-morpholin-4-ylpropyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845751
methyl 3-[[1-methyl-2-[methyl(piperidin-4-ylmethyl)amino]benzimidazole-5-carbonyl]amino]propanoate
CID 67845741
N,N,1-trimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)benzimidazole-5-sulfonamide
CID 119401535
methyl 3-[(2-chloroquinolin-6-yl)sulfonylamino]propanoate
CID 61053588
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
4-methoxy-3-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]benzenesulfonamide
CID 46969297
1-methyl-5-methylsulfonyl-2-(piperidin-3-ylmethyl)benzimidazole
CID 81456225
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
2-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]-N,N,1-trimethylbenzimidazole-5-sulfonamide
CID 55902542
N-cyclohexyl-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 46666978

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate (CID 67845831) is methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc2c(c1)nc(CCC1CCNCC1)n2C.
What is the InChIKey of methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate?
The InChIKey is ASMBHKMBBYLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-23-17-5-4-15(28(25,26)21-12-9-19(24)27-2)13-16(17)22-18(23)6-3-14-7-10-20-11-8-14/h4-5,13-14,20-21H,3,6-12H2,1-2H3.
What are the key properties of methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate?
methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate has a molecular weight of 408.52 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazol-5-yl]sulfonylamino]propanoate is sourced from PubChem (CID 67845831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).