2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole

C18H18N2OS — CID 4035077

IUPAC2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole
SMILESCOc1ccc(Cc2nnc(CCc3ccccc3)s2)cc1
InChIInChI=1S/C18H18N2OS/c1-21-16-10-7-15(8-11-16)13-18-20-19-17(22-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3
InChIKeyLAKZBOYITCXWSE-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.92
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole

2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole (PubChem CID 4035077) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole
PubChem CID4035077
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole
SMILESCOc1ccc(Cc2nnc(CCc3ccccc3)s2)cc1
InChIInChI=1S/C18H18N2OS/c1-21-16-10-7-15(8-11-16)13-18-20-19-17(22-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3
InChIKeyLAKZBOYITCXWSE-UHFFFAOYSA-N
XLogP3.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole (CID 4035077) is 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole is COc1ccc(Cc2nnc(CCc3ccccc3)s2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole?
The InChIKey is LAKZBOYITCXWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-21-16-10-7-15(8-11-16)13-18-20-19-17(22-18)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole?
2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole has a molecular weight of 310.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 4035077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).