5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C22H17N5OS — CID 171391802

IUPAC5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)s2)cc1
InChIInChI=1S/C22H17N5OS/c1-28-17-12-10-16(11-13-17)23-22-27-26-21(29-22)15-8-6-14(7-9-15)20-24-18-4-2-3-5-19(18)25-20/h2-13H,1H3,(H,23,27)(H,24,25)
InChIKeyAGNZYBJJDNRHGK-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.50
Rot. Bonds5

About 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 171391802) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID171391802
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)s2)cc1
InChIInChI=1S/C22H17N5OS/c1-28-17-12-10-16(11-13-17)23-22-27-26-21(29-22)15-8-6-14(7-9-15)20-24-18-4-2-3-5-19(18)25-20/h2-13H,1H3,(H,23,27)(H,24,25)
InChIKeyAGNZYBJJDNRHGK-UHFFFAOYSA-N
XLogP5.50
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 171391802) is 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)s2)cc1.
What is the InChIKey of 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AGNZYBJJDNRHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-28-17-12-10-16(11-13-17)23-22-27-26-21(29-22)15-8-6-14(7-9-15)20-24-18-4-2-3-5-19(18)25-20/h2-13H,1H3,(H,23,27)(H,24,25).
What are the key properties of 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 399.48 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 171391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).