1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one

C23H24N4OS — CID 18414265

IUPAC1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one
SMILESC1CC2CN2C1.CCn1cc(-c2ccc3c(c2)ncn3-c2ccsc2)ccc1=O
InChIInChI=1S/C18H15N3OS.C5H9N/c1-2-20-10-14(4-6-18(20)22)13-3-5-17-16(9-13)19-12-21(17)15-7-8-23-11-15;1-2-5-4-6(5)3-1/h3-12H,2H2,1H3;5H,1-4H2
InChIKeyRWDREOVXXYDUDW-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.40
Rot. Bonds3

About 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one

1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one (PubChem CID 18414265) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one
PubChem CID18414265
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one
SMILESC1CC2CN2C1.CCn1cc(-c2ccc3c(c2)ncn3-c2ccsc2)ccc1=O
InChIInChI=1S/C18H15N3OS.C5H9N/c1-2-20-10-14(4-6-18(20)22)13-3-5-17-16(9-13)19-12-21(17)15-7-8-23-11-15;1-2-5-4-6(5)3-1/h3-12H,2H2,1H3;5H,1-4H2
InChIKeyRWDREOVXXYDUDW-UHFFFAOYSA-N
XLogP4.40
TPSA42.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one?
The IUPAC name of 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one (CID 18414265) is 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one.
What is the SMILES notation for 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one?
The canonical SMILES for 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one is C1CC2CN2C1.CCn1cc(-c2ccc3c(c2)ncn3-c2ccsc2)ccc1=O.
What is the InChIKey of 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one?
The InChIKey is RWDREOVXXYDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS.C5H9N/c1-2-20-10-14(4-6-18(20)22)13-3-5-17-16(9-13)19-12-21(17)15-7-8-23-11-15;1-2-5-4-6(5)3-1/h3-12H,2H2,1H3;5H,1-4H2.
What are the key properties of 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one?
1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one has a molecular weight of 404.54 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.1.0]hexane;1-ethyl-5-(1-thiophen-3-ylbenzimidazol-5-yl)pyridin-2-one is sourced from PubChem (CID 18414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).