N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

C18H17N5OS — CID 127044965

IUPACN-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1
InChIInChI=1S/C18H17N5OS/c1-12-19-15-5-3-4-6-16(15)23(12)11-17-21-22-18(25-17)20-13-7-9-14(24-2)10-8-13/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyHZLOPJLAERAKKH-UHFFFAOYSA-N
MW351.44 g/mol
LogP4.00
Rot. Bonds5

About N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine

N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 127044965) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID127044965
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC NameN-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1
InChIInChI=1S/C18H17N5OS/c1-12-19-15-5-3-4-6-16(15)23(12)11-17-21-22-18(25-17)20-13-7-9-14(24-2)10-8-13/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyHZLOPJLAERAKKH-UHFFFAOYSA-N
XLogP4.00
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 127044965) is N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(Cn3c(C)nc4ccccc43)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HZLOPJLAERAKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12-19-15-5-3-4-6-16(15)23(12)11-17-21-22-18(25-17)20-13-7-9-14(24-2)10-8-13/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 351.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 127044965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).