N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide

C17H12ClN3O4 — CID 110391526

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H12ClN3O4/c18-12-4-2-11(3-5-12)16-20-21-17(25-16)15(22)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22)
InChIKeyIUVVGLHAPJYQKY-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 110391526) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID110391526
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H12ClN3O4/c18-12-4-2-11(3-5-12)16-20-21-17(25-16)15(22)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22)
InChIKeyIUVVGLHAPJYQKY-UHFFFAOYSA-N
XLogP3.05
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 110391547
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
5-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22520135
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172916
N-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392752

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide (CID 110391526) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is IUVVGLHAPJYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-12-4-2-11(3-5-12)16-20-21-17(25-16)15(22)19-8-10-1-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 357.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 110391526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).