methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate

C11H11N3O2S — CID 794276

IUPACmethyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C11H11N3O2S/c1-16-11(15)12-10-14-13-9(17-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyZQVIBMPIELPRTQ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.31
Rot. Bonds3

About methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate

methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 794276) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID794276
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Namemethyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate
SMILESCOC(=O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C11H11N3O2S/c1-16-11(15)12-10-14-13-9(17-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyZQVIBMPIELPRTQ-UHFFFAOYSA-N
XLogP2.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate (CID 794276) is methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate is COC(=O)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is ZQVIBMPIELPRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-11(15)12-10-14-13-9(17-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15).
What are the key properties of methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate?
methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 249.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 794276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).