2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide

C18H19N5O2S — CID 126812082

IUPAC2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide
SMILESNC(Cn1cnc2ccccc21)=NOCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H19N5O2S/c19-17(10-23-12-20-14-3-1-2-4-15(14)23)21-25-11-18(24)22-7-5-16-13(9-22)6-8-26-16/h1-4,6,8,12H,5,7,9-11H2,(H2,19,21)
InChIKeyBQZGKHJJROXTAF-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.97
Rot. Bonds5

About 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide

2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide (PubChem CID 126812082) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide
PubChem CID126812082
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide
SMILESNC(Cn1cnc2ccccc21)=NOCC(=O)N1CCc2sccc2C1
InChIInChI=1S/C18H19N5O2S/c19-17(10-23-12-20-14-3-1-2-4-15(14)23)21-25-11-18(24)22-7-5-16-13(9-22)6-8-26-16/h1-4,6,8,12H,5,7,9-11H2,(H2,19,21)
InChIKeyBQZGKHJJROXTAF-UHFFFAOYSA-N
XLogP1.97
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
CID 30044181
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-indol-1-ylpropanoate
CID 18288032
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-(1,3-thiazol-2-yl)phenoxy]ethanone
CID 75521054
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]benzamide
CID 17461255
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxyphenoxy)ethanone
CID 42470135
[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 3692305
2-(1-aminocyclobutyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 79851562
ethyl N-[5-[2-(benzimidazol-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527777
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761
3-(1H-benzimidazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 17492856
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611205

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide (CID 126812082) is 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide is NC(Cn1cnc2ccccc21)=NOCC(=O)N1CCc2sccc2C1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide?
The InChIKey is BQZGKHJJROXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c19-17(10-23-12-20-14-3-1-2-4-15(14)23)21-25-11-18(24)22-7-5-16-13(9-22)6-8-26-16/h1-4,6,8,12H,5,7,9-11H2,(H2,19,21).
What are the key properties of 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide?
2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide has a molecular weight of 369.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethoxy]ethanimidamide is sourced from PubChem (CID 126812082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).