N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

C24H21FN2O4 — CID 46354270

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)c(OC)c1
InChIInChI=1S/C24H21FN2O4/c1-29-18-9-7-17(21(13-18)30-2)14-26-24(28)16-8-10-20-22(11-16)31-23(27-20)12-15-5-3-4-6-19(15)25/h3-11,13H,12,14H2,1-2H3,(H,26,28)
InChIKeyBRSHKAIBKDVYBU-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.50
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 46354270) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID46354270
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)c(OC)c1
InChIInChI=1S/C24H21FN2O4/c1-29-18-9-7-17(21(13-18)30-2)14-26-24(28)16-8-10-20-22(11-16)31-23(27-20)12-15-5-3-4-6-19(15)25/h3-11,13H,12,14H2,1-2H3,(H,26,28)
InChIKeyBRSHKAIBKDVYBU-UHFFFAOYSA-N
XLogP4.50
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089639
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924
2-benzyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 53089347
2-(2-fluorophenyl)ethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 6736700
2-[(4-methoxyphenyl)methyl]-N-(3-methylsulfanylpropyl)-1,3-benzoxazole-6-carboxamide
CID 25302746
2-(2,4-dimethoxyanilino)-N-[(2-fluorophenyl)methyl]pyridine-4-carboxamide
CID 109170430

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 46354270) is N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is BRSHKAIBKDVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-29-18-9-7-17(21(13-18)30-2)14-26-24(28)16-8-10-20-22(11-16)31-23(27-20)12-15-5-3-4-6-19(15)25/h3-11,13H,12,14H2,1-2H3,(H,26,28).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 46354270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).