ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate

C25H29N3O3S — CID 5221721

IUPACethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)CC1
InChIInChI=1S/C25H29N3O3S/c1-2-31-24(30)20-13-15-27(16-14-20)23(29)18-32-25-26-21-10-6-7-11-22(21)28(25)17-12-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3
InChIKeyMAERZAZTHGXFII-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.17
Rot. Bonds8

About ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 5221721) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
PubChem CID5221721
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nameethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)CC1
InChIInChI=1S/C25H29N3O3S/c1-2-31-24(30)20-13-15-27(16-14-20)23(29)18-32-25-26-21-10-6-7-11-22(21)28(25)17-12-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3
InChIKeyMAERZAZTHGXFII-UHFFFAOYSA-N
XLogP4.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
1-[2-(1-pentylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 4692366
ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 18100440
methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7145614
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
ethyl 1-[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 55752282
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate (CID 5221721) is ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)CC1.
What is the InChIKey of ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is MAERZAZTHGXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-31-24(30)20-13-15-27(16-14-20)23(29)18-32-25-26-21-10-6-7-11-22(21)28(25)17-12-19-8-4-3-5-9-19/h3-11,20H,2,12-18H2,1H3.
What are the key properties of ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 5221721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).