4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

C21H22N4S — CID 46976830

IUPAC4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(CCc3nc4ccccc4n3C)cc2)s1
InChIInChI=1S/C21H22N4S/c1-15-22-13-18(26-15)14-23-17-10-7-16(8-11-17)9-12-21-24-19-5-3-4-6-20(19)25(21)2/h3-8,10-11,13,23H,9,12,14H2,1-2H3
InChIKeyOZOYWDLXTCFEOL-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.74
Rot. Bonds6

About 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 46976830) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID46976830
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(CCc3nc4ccccc4n3C)cc2)s1
InChIInChI=1S/C21H22N4S/c1-15-22-13-18(26-15)14-23-17-10-7-16(8-11-17)9-12-21-24-19-5-3-4-6-20(19)25(21)2/h3-8,10-11,13,23H,9,12,14H2,1-2H3
InChIKeyOZOYWDLXTCFEOL-UHFFFAOYSA-N
XLogP4.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 46976830) is 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncc(CNc2ccc(CCc3nc4ccccc4n3C)cc2)s1.
What is the InChIKey of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is OZOYWDLXTCFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-15-22-13-18(26-15)14-23-17-10-7-16(8-11-17)9-12-21-24-19-5-3-4-6-20(19)25(21)2/h3-8,10-11,13,23H,9,12,14H2,1-2H3.
What are the key properties of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 362.50 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 46976830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).