3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline

C18H16N4S — CID 75385402

IUPAC3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESc1cc(Cn2cnc3ccccc32)cc(NCc2cscn2)c1
InChIInChI=1S/C18H16N4S/c1-2-7-18-17(6-1)20-12-22(18)10-14-4-3-5-15(8-14)19-9-16-11-23-13-21-16/h1-8,11-13,19H,9-10H2
InChIKeySIIYXJWVZOYLPB-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.15
Rot. Bonds5

About 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline

3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 75385402) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID75385402
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESc1cc(Cn2cnc3ccccc32)cc(NCc2cscn2)c1
InChIInChI=1S/C18H16N4S/c1-2-7-18-17(6-1)20-12-22(18)10-14-4-3-5-15(8-14)19-9-16-11-23-13-21-16/h1-8,11-13,19H,9-10H2
InChIKeySIIYXJWVZOYLPB-UHFFFAOYSA-N
XLogP4.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline (CID 75385402) is 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline is c1cc(Cn2cnc3ccccc32)cc(NCc2cscn2)c1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is SIIYXJWVZOYLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-2-7-18-17(6-1)20-12-22(18)10-14-4-3-5-15(8-14)19-9-16-11-23-13-21-16/h1-8,11-13,19H,9-10H2.
What are the key properties of 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline?
3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 320.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 75385402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).