5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C22H23F2N3O4 — CID 144949409

IUPAC5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)cc1OCC
InChIInChI=1S/C22H23F2N3O4/c1-3-29-17-8-6-13(9-18(17)30-4-2)22-27-20(19(11-25)31-22)21(28)26-12-14-5-7-15(23)10-16(14)24/h5-10H,3-4,11-12,25H2,1-2H3,(H,26,28)
InChIKeyDZIOHRQXSDEOEB-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.81
Rot. Bonds9

About 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 144949409) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID144949409
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)cc1OCC
InChIInChI=1S/C22H23F2N3O4/c1-3-29-17-8-6-13(9-18(17)30-4-2)22-27-20(19(11-25)31-22)21(28)26-12-14-5-7-15(23)10-16(14)24/h5-10H,3-4,11-12,25H2,1-2H3,(H,26,28)
InChIKeyDZIOHRQXSDEOEB-UHFFFAOYSA-N
XLogP3.81
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 144949409) is 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is CCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)cc1OCC.
What is the InChIKey of 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DZIOHRQXSDEOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-3-29-17-8-6-13(9-18(17)30-4-2)22-27-20(19(11-25)31-22)21(28)26-12-14-5-7-15(23)10-16(14)24/h5-10H,3-4,11-12,25H2,1-2H3,(H,26,28).
What are the key properties of 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 144949409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).