N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

C18H13ClFN3O4 — CID 22431749

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)
InChIKeyDDGOMXRMDQDHAN-UHFFFAOYSA-N
MW389.77 g/mol
LogP3.11
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431749) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431749
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2Cl)o1
InChIInChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)
InChIKeyDDGOMXRMDQDHAN-UHFFFAOYSA-N
XLogP3.11
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 22431749) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nnc(Cc2ccc(F)cc2Cl)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DDGOMXRMDQDHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 389.77 g/mol, XLogP of 3.11, 5 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-[(2-chloro-4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).