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

C20H15ClN4O3S — CID 1305820

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H15ClN4O3S/c1-12-17(18(25-28-12)13-5-3-2-4-6-13)19(26)22-20-24-23-16(29-20)11-27-15-9-7-14(21)8-10-15/h2-10H,11H2,1H3,(H,22,24,26)
InChIKeyVWQXRTXWFPMFHU-UHFFFAOYSA-N
MW426.89 g/mol
LogP4.99
Rot. Bonds6

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

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1305820) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1305820
Molecular FormulaC20H15ClN4O3S
Molecular Weight426.89 g/mol
Exact Mass426.06
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H15ClN4O3S/c1-12-17(18(25-28-12)13-5-3-2-4-6-13)19(26)22-20-24-23-16(29-20)11-27-15-9-7-14(21)8-10-15/h2-10H,11H2,1H3,(H,22,24,26)
InChIKeyVWQXRTXWFPMFHU-UHFFFAOYSA-N
XLogP4.99
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1305820) is N-[5-[(4-chlorophenoxy)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-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is VWQXRTXWFPMFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c1-12-17(18(25-28-12)13-5-3-2-4-6-13)19(26)22-20-24-23-16(29-20)11-27-15-9-7-14(21)8-10-15/h2-10H,11H2,1H3,(H,22,24,26).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 426.89 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1305820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).