5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

C23H18ClN5S — CID 6480651

IUPAC5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(Cn3c(-c4ccc(Cl)cc4)nc4ccccc43)s2)cc1
InChIInChI=1S/C23H18ClN5S/c1-15-6-12-18(13-7-15)25-23-28-27-21(30-23)14-29-20-5-3-2-4-19(20)26-22(29)16-8-10-17(24)11-9-16/h2-13H,14H2,1H3,(H,25,28)
InChIKeyIKDKAYHUDHJIRV-UHFFFAOYSA-N
MW431.95 g/mol
LogP6.31
Rot. Bonds5

About 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine

5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 6480651) has the molecular formula C23H18ClN5S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID6480651
Molecular FormulaC23H18ClN5S
Molecular Weight431.95 g/mol
Exact Mass431.10
IUPAC Name5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(Cn3c(-c4ccc(Cl)cc4)nc4ccccc43)s2)cc1
InChIInChI=1S/C23H18ClN5S/c1-15-6-12-18(13-7-15)25-23-28-27-21(30-23)14-29-20-5-3-2-4-19(20)26-22(29)16-8-10-17(24)11-9-16/h2-13H,14H2,1H3,(H,25,28)
InChIKeyIKDKAYHUDHJIRV-UHFFFAOYSA-N
XLogP6.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
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2-(4-chlorophenyl)-1-[(E)-3-phenylprop-2-enyl]benzimidazole
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2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-(4-chlorophenyl)acetamide
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2-(4-chlorophenyl)-1-methylbenzimidazole
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2-(4-chlorophenyl)-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
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2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 84571511

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 6480651) is 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(Cn3c(-c4ccc(Cl)cc4)nc4ccccc43)s2)cc1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IKDKAYHUDHJIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5S/c1-15-6-12-18(13-7-15)25-23-28-27-21(30-23)14-29-20-5-3-2-4-19(20)26-22(29)16-8-10-17(24)11-9-16/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 431.95 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)benzimidazol-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 6480651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).