2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide

C24H38N6O4S — CID 71714540

IUPAC2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESCCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C24H38N6O4S/c1-3-22-26-21-6-4-5-20(23(21)27-22)24(32)25-15-18-7-9-28(10-8-18)16-19(31)17-29-11-13-30(14-12-29)35(2,33)34/h4-6,18-19,31H,3,7-17H2,1-2H3,(H,25,32)(H,26,27)
InChIKeyRGFKOYDSKUBPIE-UHFFFAOYSA-N
MW506.67 g/mol
LogP0.51
Rot. Bonds9

About 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide

2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 71714540) has the molecular formula C24H38N6O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID71714540
Molecular FormulaC24H38N6O4S
Molecular Weight506.67 g/mol
Exact Mass506.27
IUPAC Name2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
SMILESCCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C24H38N6O4S/c1-3-22-26-21-6-4-5-20(23(21)27-22)24(32)25-15-18-7-9-28(10-8-18)16-19(31)17-29-11-13-30(14-12-29)35(2,33)34/h4-6,18-19,31H,3,7-17H2,1-2H3,(H,25,32)(H,26,27)
InChIKeyRGFKOYDSKUBPIE-UHFFFAOYSA-N
XLogP0.51
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Felcisetrag
CID 11961293
2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide
CID 9925908
2-(piperidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9795674
2-(1-methylpiperidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9817572
2-(piperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9903811
2-(1-acetylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 9925900
2-(2-methylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960919
2-(2-methyl-1-propylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960920
2-[4-methyl-1-(propan-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960923
2-[1-(propan-2-yl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 18428049
2-[1-(propan-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 18428182
2-(1-methylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 18428218

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide (CID 71714540) is 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide is CCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1.
What is the InChIKey of 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is RGFKOYDSKUBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O4S/c1-3-22-26-21-6-4-5-20(23(21)27-22)24(32)25-15-18-7-9-28(10-8-18)16-19(31)17-29-11-13-30(14-12-29)35(2,33)34/h4-6,18-19,31H,3,7-17H2,1-2H3,(H,25,32)(H,26,27).
What are the key properties of 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide?
2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71714540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).