ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate

C18H21N5O3S — CID 18100440

IUPACethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2n[nH]c3nc4ccccc4n23)CC1
InChIInChI=1S/C18H21N5O3S/c1-2-26-16(25)12-7-9-22(10-8-12)15(24)11-27-18-21-20-17-19-13-5-3-4-6-14(13)23(17)18/h3-6,12H,2,7-11H2,1H3,(H,19,20)
InChIKeyMQRVGVMZUCDAGV-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.10
Rot. Bonds5

About ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate (PubChem CID 18100440) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
PubChem CID18100440
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Nameethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2n[nH]c3nc4ccccc4n23)CC1
InChIInChI=1S/C18H21N5O3S/c1-2-26-16(25)12-7-9-22(10-8-12)15(24)11-27-18-21-20-17-19-13-5-3-4-6-14(13)23(17)18/h3-6,12H,2,7-11H2,1H3,(H,19,20)
InChIKeyMQRVGVMZUCDAGV-UHFFFAOYSA-N
XLogP2.10
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 5221721
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
ethyl 1-[2-(2-methylquinazolin-4-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7145614
ethyl 1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7818661
methyl 1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 17455806
N-cyclohexyl-N-propan-2-yl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 17398955
ethyl 1-[2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42972638
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788
methyl 1-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 17476695
methyl 1-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 42374981
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
1-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 33245612

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate (CID 18100440) is ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2n[nH]c3nc4ccccc4n23)CC1.
What is the InChIKey of ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate?
The InChIKey is MQRVGVMZUCDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-2-26-16(25)12-7-9-22(10-8-12)15(24)11-27-18-21-20-17-19-13-5-3-4-6-14(13)23(17)18/h3-6,12H,2,7-11H2,1H3,(H,19,20).
What are the key properties of ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 18100440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).