1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine

C23H20BrCl2N3O — CID 59407444

IUPAC1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CNCc3ccccn3)c(Br)c2)=NO1
InChIInChI=1S/C23H20BrCl2N3O/c1-23(17-9-18(25)11-19(26)10-17)12-22(29-30-23)15-5-6-16(21(24)8-15)13-27-14-20-4-2-3-7-28-20/h2-11,27H,12-14H2,1H3
InChIKeyRIVFBPQQGAWXPG-UHFFFAOYSA-N
MW505.24 g/mol
LogP6.48
Rot. Bonds6

About 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 59407444) has the molecular formula C23H20BrCl2N3O and a molecular weight of 505.24 g/mol. Its IUPAC name is 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID59407444
Molecular FormulaC23H20BrCl2N3O
Molecular Weight505.24 g/mol
Exact Mass503.02
IUPAC Name1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CNCc3ccccn3)c(Br)c2)=NO1
InChIInChI=1S/C23H20BrCl2N3O/c1-23(17-9-18(25)11-19(26)10-17)12-22(29-30-23)15-5-6-16(21(24)8-15)13-27-14-20-4-2-3-7-28-20/h2-11,27H,12-14H2,1H3
InChIKeyRIVFBPQQGAWXPG-UHFFFAOYSA-N
XLogP6.48
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[cyano-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]methyl]-N-(pyridin-2-ylmethyl)acetamide
CID 59407426
3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
CID 147122990
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(methylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 66785191
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;methane;methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 158222560
1-(5-bromoquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115959018
tetrakis(cobalt(3+));octakis(2,4-dichloro-6-[(pyridin-2-ylmethylamino)methyl]phenolate);tetraperchlorate
CID 139152393
2-bromo-6-[(pyridin-2-ylmethylamino)methyl]phenol
CID 61389966
1-(2-methylphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 2759812
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-pyridin-2-ylmethanamine
CID 4213259
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-pyridin-2-ylmethanamine
CID 4723727
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 149219857

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 59407444) is 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine is CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(CNCc3ccccn3)c(Br)c2)=NO1.
What is the InChIKey of 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is RIVFBPQQGAWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N3O/c1-23(17-9-18(25)11-19(26)10-17)12-22(29-30-23)15-5-6-16(21(24)8-15)13-27-14-20-4-2-3-7-28-20/h2-11,27H,12-14H2,1H3.
What are the key properties of 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 505.24 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 59407444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).