3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

C15H12Cl2N4O3S — CID 1078756

IUPAC3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1
InChIInChI=1S/C15H12Cl2N4O3S/c1-7-11(14(22)18-15-20-19-10(25-15)6-23-2)13(21-24-7)12-8(16)4-3-5-9(12)17/h3-5H,6H2,1-2H3,(H,18,20,22)
InChIKeyBONRGENCDMEMTK-UHFFFAOYSA-N
MW399.26 g/mol
LogP4.21
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1078756) has the molecular formula C15H12Cl2N4O3S and a molecular weight of 399.26 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1078756
Molecular FormulaC15H12Cl2N4O3S
Molecular Weight399.26 g/mol
Exact Mass398.00
IUPAC Name3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1
InChIInChI=1S/C15H12Cl2N4O3S/c1-7-11(14(22)18-15-20-19-10(25-15)6-23-2)13(21-24-7)12-8(16)4-3-5-9(12)17/h3-5H,6H2,1-2H3,(H,18,20,22)
InChIKeyBONRGENCDMEMTK-UHFFFAOYSA-N
XLogP4.21
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1078756) is 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is BONRGENCDMEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O3S/c1-7-11(14(22)18-15-20-19-10(25-15)6-23-2)13(21-24-7)12-8(16)4-3-5-9(12)17/h3-5H,6H2,1-2H3,(H,18,20,22).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 399.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1078756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).