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

C21H19ClN4O2 — CID 24790759

IUPAC2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)[nH]1
InChIInChI=1S/C21H19ClN4O2/c1-13-11-23-19(24-13)12-26(2)21(27)15-5-8-18-17(10-15)25-20(28-18)9-14-3-6-16(22)7-4-14/h3-8,10-11H,9,12H2,1-2H3,(H,23,24)
InChIKeyDBUHSKRJSUWPHD-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.38
Rot. Bonds5

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

2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 24790759) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID24790759
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)[nH]1
InChIInChI=1S/C21H19ClN4O2/c1-13-11-23-19(24-13)12-26(2)21(27)15-5-8-18-17(10-15)25-20(28-18)9-14-3-6-16(22)7-4-14/h3-8,10-11H,9,12H2,1-2H3,(H,23,24)
InChIKeyDBUHSKRJSUWPHD-UHFFFAOYSA-N
XLogP4.38
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide (CID 24790759) is 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide is Cc1cnc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)[nH]1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is DBUHSKRJSUWPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13-11-23-19(24-13)12-26(2)21(27)15-5-8-18-17(10-15)25-20(28-18)9-14-3-6-16(22)7-4-14/h3-8,10-11H,9,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 24790759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).