N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C21H18N4O3S — CID 1320138

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3c(-c4ccccc4)noc3C)s2)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-18(19(25-28-13)15-6-4-3-5-7-15)20(26)22-21-24-23-17(29-21)12-14-8-10-16(27-2)11-9-14/h3-11H,12H2,1-2H3,(H,22,24,26)
InChIKeyAJSBWLJCIVIURM-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.35
Rot. Bonds6

About N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1320138) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1320138
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3c(-c4ccccc4)noc3C)s2)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-18(19(25-28-13)15-6-4-3-5-7-15)20(26)22-21-24-23-17(29-21)12-14-8-10-16(27-2)11-9-14/h3-11H,12H2,1-2H3,(H,22,24,26)
InChIKeyAJSBWLJCIVIURM-UHFFFAOYSA-N
XLogP4.35
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1320138) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is COc1ccc(Cc2nnc(NC(=O)c3c(-c4ccccc4)noc3C)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is AJSBWLJCIVIURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-18(19(25-28-13)15-6-4-3-5-7-15)20(26)22-21-24-23-17(29-21)12-14-8-10-16(27-2)11-9-14/h3-11H,12H2,1-2H3,(H,22,24,26).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1320138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).