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

C20H17ClN4O3 — CID 72859144

IUPAC2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1noc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-22-19(28-24-12)11-25(2)20(26)14-5-8-17-16(10-14)23-18(27-17)9-13-3-6-15(21)7-4-13/h3-8,10H,9,11H2,1-2H3
InChIKeyIRRBJLOAMRHKKA-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.04
Rot. Bonds5

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

2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 72859144) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID72859144
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1noc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1
InChIInChI=1S/C20H17ClN4O3/c1-12-22-19(28-24-12)11-25(2)20(26)14-5-8-17-16(10-14)23-18(27-17)9-13-3-6-15(21)7-4-13/h3-8,10H,9,11H2,1-2H3
InChIKeyIRRBJLOAMRHKKA-UHFFFAOYSA-N
XLogP4.04
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide (CID 72859144) is 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide is Cc1noc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is IRRBJLOAMRHKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12-22-19(28-24-12)11-25(2)20(26)14-5-8-17-16(10-14)23-18(27-17)9-13-3-6-15(21)7-4-13/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 396.83 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 72859144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).