[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate

C19H17N3O4S — CID 55561360

IUPAC[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)c3cccc(C)c3)s2)cc1
InChIInChI=1S/C19H17N3O4S/c1-12-4-3-5-13(10-12)19(24)26-11-16-21-22-18(27-16)17(23)20-14-6-8-15(25-2)9-7-14/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyIVXKELZYHBKUSO-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.46
Rot. Bonds6

About [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate (PubChem CID 55561360) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
PubChem CID55561360
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)c3cccc(C)c3)s2)cc1
InChIInChI=1S/C19H17N3O4S/c1-12-4-3-5-13(10-12)19(24)26-11-16-21-22-18(27-16)17(23)20-14-6-8-15(25-2)9-7-14/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyIVXKELZYHBKUSO-UHFFFAOYSA-N
XLogP3.46
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
CID 36581277
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
CID 55995258
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate
CID 36558780
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 2-cyclopropylquinoline-4-carboxylate
CID 55601388
N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 36578330
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
N-(4-methoxyphenyl)-5-[[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319775
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
4-methoxy-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 10570178

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate?
The IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate (CID 55561360) is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate.
What is the SMILES notation for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate?
The canonical SMILES for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate is COc1ccc(NC(=O)c2nnc(COC(=O)c3cccc(C)c3)s2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate?
The InChIKey is IVXKELZYHBKUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-4-3-5-13(10-12)19(24)26-11-16-21-22-18(27-16)17(23)20-14-6-8-15(25-2)9-7-14/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate?
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate has a molecular weight of 383.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate is sourced from PubChem (CID 55561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).