4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid

C23H36N4O2S — CID 91192883

IUPAC4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(SCC3CCN(C(=O)O)CC3)ccc21
InChIInChI=1S/C23H36N4O2S/c1-23(2,3)15-21-24-19-14-18(6-7-20(19)27(21)13-12-25(4)5)30-16-17-8-10-26(11-9-17)22(28)29/h6-7,14,17H,8-13,15-16H2,1-5H3,(H,28,29)
InChIKeyDQTVTZOPCHQMSV-UHFFFAOYSA-N
MW432.63 g/mol
LogP4.67
Rot. Bonds7

About 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid

4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 91192883) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID91192883
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Name4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(SCC3CCN(C(=O)O)CC3)ccc21
InChIInChI=1S/C23H36N4O2S/c1-23(2,3)15-21-24-19-14-18(6-7-20(19)27(21)13-12-25(4)5)30-16-17-8-10-26(11-9-17)22(28)29/h6-7,14,17H,8-13,15-16H2,1-5H3,(H,28,29)
InChIKeyDQTVTZOPCHQMSV-UHFFFAOYSA-N
XLogP4.67
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
CID 91434195
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
CID 68870204
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055
2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
CID 160684475
2-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333901
2-tert-butyl-5-(cyclopropylmethylsulfanyl)-1-(5,5,5-trifluoropentyl)benzimidazole
CID 42642517
1-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylcyclopropane-1-carboxamide
CID 143535020
[4-[3-(dimethylamino)propyl]piperidin-1-yl]-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166259592

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid (CID 91192883) is 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid is CN(C)CCn1c(CC(C)(C)C)nc2cc(SCC3CCN(C(=O)O)CC3)ccc21.
What is the InChIKey of 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is DQTVTZOPCHQMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-23(2,3)15-21-24-19-14-18(6-7-20(19)27(21)13-12-25(4)5)30-16-17-8-10-26(11-9-17)22(28)29/h6-7,14,17H,8-13,15-16H2,1-5H3,(H,28,29).
What are the key properties of 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid?
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 432.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91192883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).