3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

C20H20FN5OS — CID 68643904

IUPAC3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCCn1c(-c2cccc(F)c2)nc2cc(C3=NN(CCN)C(=O)SC3)ccc21
InChIInChI=1S/C20H20FN5OS/c1-2-25-18-7-6-13(17-12-28-20(27)26(24-17)9-8-22)11-16(18)23-19(25)14-4-3-5-15(21)10-14/h3-7,10-11H,2,8-9,12,22H2,1H3
InChIKeyHQQUUDKODKGULS-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.69
Rot. Bonds5

About 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 68643904) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
PubChem CID68643904
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCCn1c(-c2cccc(F)c2)nc2cc(C3=NN(CCN)C(=O)SC3)ccc21
InChIInChI=1S/C20H20FN5OS/c1-2-25-18-7-6-13(17-12-28-20(27)26(24-17)9-8-22)11-16(18)23-19(25)14-4-3-5-15(21)10-14/h3-7,10-11H,2,8-9,12,22H2,1H3
InChIKeyHQQUUDKODKGULS-UHFFFAOYSA-N
XLogP3.69
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (CID 68643904) is 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is CCn1c(-c2cccc(F)c2)nc2cc(C3=NN(CCN)C(=O)SC3)ccc21.
What is the InChIKey of 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is HQQUUDKODKGULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-2-25-18-7-6-13(17-12-28-20(27)26(24-17)9-8-22)11-16(18)23-19(25)14-4-3-5-15(21)10-14/h3-7,10-11H,2,8-9,12,22H2,1H3.
What are the key properties of 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 397.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-[1-ethyl-2-(3-fluorophenyl)benzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 68643904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).