1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole

C23H30N4O2S2 — CID 55849723

IUPAC1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
SMILESCCn1c(CN2CCCC2c2ccsc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H30N4O2S2/c1-2-27-22-9-8-19(31(28,29)26-12-4-3-5-13-26)15-20(22)24-23(27)16-25-11-6-7-21(25)18-10-14-30-17-18/h8-10,14-15,17,21H,2-7,11-13,16H2,1H3
InChIKeyWECNOQQBZDEIGH-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.63
Rot. Bonds6

About 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole

1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole (PubChem CID 55849723) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
PubChem CID55849723
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
SMILESCCn1c(CN2CCCC2c2ccsc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H30N4O2S2/c1-2-27-22-9-8-19(31(28,29)26-12-4-3-5-13-26)15-20(22)24-23(27)16-25-11-6-7-21(25)18-10-14-30-17-18/h8-10,14-15,17,21H,2-7,11-13,16H2,1H3
InChIKeyWECNOQQBZDEIGH-UHFFFAOYSA-N
XLogP4.63
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25339361
4-[2-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 55839475
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 41169559
1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
1-ethyl-N,N-dimethyl-2-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 56574630
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225
1-ethyl-5-fluoro-2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole
CID 52521339

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole?
The IUPAC name of 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole (CID 55849723) is 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole is CCn1c(CN2CCCC2c2ccsc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole?
The InChIKey is WECNOQQBZDEIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-2-27-22-9-8-19(31(28,29)26-12-4-3-5-13-26)15-20(22)24-23(27)16-25-11-6-7-21(25)18-10-14-30-17-18/h8-10,14-15,17,21H,2-7,11-13,16H2,1H3.
What are the key properties of 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole?
1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole has a molecular weight of 458.65 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole is sourced from PubChem (CID 55849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).