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

C24H29F2N3O4 — CID 144949408

IUPAC5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane
SMILESCC.CCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)cc1OCC
InChIInChI=1S/C22H23F2N3O4.C2H6/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;1-2/h5-10H,3-4,11-12,25H2,1-2H3,(H,26,28);1-2H3
InChIKeyXQIIRMPAXGFTIG-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.83
Rot. Bonds9

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

5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane (PubChem CID 144949408) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane.

Molecular Properties

Compound Name5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane
PubChem CID144949408
Molecular FormulaC24H29F2N3O4
Molecular Weight461.51 g/mol
Exact Mass461.21
IUPAC Name5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane
SMILESCC.CCOc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)cc1OCC
InChIInChI=1S/C22H23F2N3O4.C2H6/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;1-2/h5-10H,3-4,11-12,25H2,1-2H3,(H,26,28);1-2H3
InChIKeyXQIIRMPAXGFTIG-UHFFFAOYSA-N
XLogP4.83
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;ethane?
The IUPAC name of 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane (CID 144949408) is 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane.
What is the SMILES notation for 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane?
The canonical SMILES for 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane is CC.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;ethane?
The InChIKey is XQIIRMPAXGFTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4.C2H6/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;1-2/h5-10H,3-4,11-12,25H2,1-2H3,(H,26,28);1-2H3.
What are the key properties of 5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane?
5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane has a molecular weight of 461.51 g/mol, XLogP of 4.83, 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;ethane is sourced from PubChem (CID 144949408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).