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

C23H25F2N3O4 — CID 144949424

IUPAC5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)ccc1OC
InChIInChI=1S/C23H25F2N3O4/c1-3-4-9-31-19-10-14(6-8-18(19)30-2)23-28-21(20(12-26)32-23)22(29)27-13-15-5-7-16(24)11-17(15)25/h5-8,10-11H,3-4,9,12-13,26H2,1-2H3,(H,27,29)
InChIKeyQOBLGCNANVSGBE-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.20
Rot. Bonds10

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

5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 144949424) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID144949424
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)ccc1OC
InChIInChI=1S/C23H25F2N3O4/c1-3-4-9-31-19-10-14(6-8-18(19)30-2)23-28-21(20(12-26)32-23)22(29)27-13-15-5-7-16(24)11-17(15)25/h5-8,10-11H,3-4,9,12-13,26H2,1-2H3,(H,27,29)
InChIKeyQOBLGCNANVSGBE-UHFFFAOYSA-N
XLogP4.20
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 144949409
5-(aminomethyl)-2-(3,4-diethoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide;ethane
CID 144949408
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]methyl carbamate
CID 174983024
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475895
5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(2,4-difluorophenyl)ethyl]-1,3-oxazole-4-carboxamide;ethane
CID 144949503
5-(1-aminoethyl)-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174983194
5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981378
1-[2-[4-(difluoromethoxy)-3-[5-(dimethylamino)-5-oxopentoxy]phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174982996
[1-[2-[4-(difluoromethoxy)-3-(4-hydroxybutoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174982912
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278
2-[5-[5-[5-[(1S)-1-aminoethyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenoxy]pentanoylamino]propanoic acid
CID 174981349
methyl 5-[2-(difluoromethoxy)-5-[4-[(2,4-difluorophenyl)methylcarbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-2-yl]phenoxy]-2-ethylpentaneperoxoate
CID 174981489

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 144949424) is 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is CCCCOc1cc(-c2nc(C(=O)NCc3ccc(F)cc3F)c(CN)o2)ccc1OC.
What is the InChIKey of 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QOBLGCNANVSGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-3-4-9-31-19-10-14(6-8-18(19)30-2)23-28-21(20(12-26)32-23)22(29)27-13-15-5-7-16(24)11-17(15)25/h5-8,10-11H,3-4,9,12-13,26H2,1-2H3,(H,27,29).
What are the key properties of 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(3-butoxy-4-methoxyphenyl)-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 144949424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).