2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid

C34H36N4O5S2 — CID 69194713

IUPAC2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCC(CC1CC(n2c(=O)n(S(=O)(=O)c3cccs3)c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H36N4O5S2/c1-25(35(23-26-11-4-2-5-12-26)24-27-13-6-3-7-14-27)21-29-22-28(18-19-36(29)34(40)41)37-30-15-8-9-16-31(30)38(33(37)39)45(42,43)32-17-10-20-44-32/h2-17,20,25,28-29H,18-19,21-24H2,1H3,(H,40,41)
InChIKeyKEWZPCHPHVKCGK-UHFFFAOYSA-N
MW644.82 g/mol
LogP6.27
Rot. Bonds10

About 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid

2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 69194713) has the molecular formula C34H36N4O5S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID69194713
Molecular FormulaC34H36N4O5S2
Molecular Weight644.82 g/mol
Exact Mass644.21
IUPAC Name2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCC(CC1CC(n2c(=O)n(S(=O)(=O)c3cccs3)c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H36N4O5S2/c1-25(35(23-26-11-4-2-5-12-26)24-27-13-6-3-7-14-27)21-29-22-28(18-19-36(29)34(40)41)37-30-15-8-9-16-31(30)38(33(37)39)45(42,43)32-17-10-20-44-32/h2-17,20,25,28-29H,18-19,21-24H2,1H3,(H,40,41)
InChIKeyKEWZPCHPHVKCGK-UHFFFAOYSA-N
XLogP6.27
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-4-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-2-[2-(dibenzylamino)-3-phenylpropyl]piperidine-1-carboxylic acid
CID 151834894
2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67182111
(2S)-2-[2-(dibenzylamino)propyl]-4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylic acid
CID 69141083
(2R)-N-benzyl-N-methyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 8512379
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
2-ethyl-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 174610889
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 68770604
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
2-[2-[benzyl-[(2-phenylmethoxyphenyl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 67180745
[(2R)-2-benzyl-4-[4-(1-thiophen-2-ylsulfonylazetidin-3-yl)piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87732570
N-benzyl-N-phenyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 46616248

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid (CID 69194713) is 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid is CC(CC1CC(n2c(=O)n(S(=O)(=O)c3cccs3)c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is KEWZPCHPHVKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5S2/c1-25(35(23-26-11-4-2-5-12-26)24-27-13-6-3-7-14-27)21-29-22-28(18-19-36(29)34(40)41)37-30-15-8-9-16-31(30)38(33(37)39)45(42,43)32-17-10-20-44-32/h2-17,20,25,28-29H,18-19,21-24H2,1H3,(H,40,41).
What are the key properties of 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid?
2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 644.82 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibenzylamino)propyl]-4-(2-oxo-3-thiophen-2-ylsulfonylbenzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69194713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).