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

C20H14Cl2N4O2S — CID 1185934

IUPAC3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H14Cl2N4O2S/c1-11-17(18(26-28-11)14-4-2-3-5-15(14)22)19(27)23-20-25-24-16(29-20)10-12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,23,25,27)
InChIKeyGSNYPQINNIPFKR-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.65
Rot. Bonds5

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

3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1185934) has the molecular formula C20H14Cl2N4O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1185934
Molecular FormulaC20H14Cl2N4O2S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC Name3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H14Cl2N4O2S/c1-11-17(18(26-28-11)14-4-2-3-5-15(14)22)19(27)23-20-25-24-16(29-20)10-12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,23,25,27)
InChIKeyGSNYPQINNIPFKR-UHFFFAOYSA-N
XLogP5.65
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1185934) is 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is GSNYPQINNIPFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S/c1-11-17(18(26-28-11)14-4-2-3-5-15(14)22)19(27)23-20-25-24-16(29-20)10-12-6-8-13(21)9-7-12/h2-9H,10H2,1H3,(H,23,25,27).
What are the key properties of 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 445.33 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).