5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride

C19H21Cl2N3O4 — CID 146119629

IUPAC5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride
SMILESCOc1ccc(CN[C@H](C)c2onc(-c3cccnc3)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C19H19N3O4.2ClH/c1-12(21-10-13-5-7-15(25-2)8-6-13)18-16(19(23)24)17(22-26-18)14-4-3-9-20-11-14;;/h3-9,11-12,21H,10H2,1-2H3,(H,23,24);2*1H/t12-;;/m1../s1
InChIKeyYWGCOPGRRMKHDO-CURYUGHLSA-N
MW426.30 g/mol
LogP4.14
Rot. Bonds7

About 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride

5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride (PubChem CID 146119629) has the molecular formula C19H21Cl2N3O4 and a molecular weight of 426.30 g/mol. Its IUPAC name is 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride
PubChem CID146119629
Molecular FormulaC19H21Cl2N3O4
Molecular Weight426.30 g/mol
Exact Mass425.09
IUPAC Name5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride
SMILESCOc1ccc(CN[C@H](C)c2onc(-c3cccnc3)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C19H19N3O4.2ClH/c1-12(21-10-13-5-7-15(25-2)8-6-13)18-16(19(23)24)17(22-26-18)14-4-3-9-20-11-14;;/h3-9,11-12,21H,10H2,1-2H3,(H,23,24);2*1H/t12-;;/m1../s1
InChIKeyYWGCOPGRRMKHDO-CURYUGHLSA-N
XLogP4.14
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

5-[1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 162807901
5-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368213
5-[(1R)-1-[(2-phenylacetyl)amino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368297
5-[1-(cyclopentylmethylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 162798345
5-[(1R)-1-[(2-methoxyacetyl)amino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368294
5-[(1R)-1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 75368401
5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 162798444
5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 75368292
3-(4-methoxyphenyl)-5-[(1R)-1-(pyrazine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368239
5-(1-acetamidoethyl)-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163062920
5-[1-[(2,5-dimethylfuran-3-carbonyl)amino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 118747504
5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 146119660

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride?
The IUPAC name of 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride (CID 146119629) is 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride is COc1ccc(CN[C@H](C)c2onc(-c3cccnc3)c2C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride?
The InChIKey is YWGCOPGRRMKHDO-CURYUGHLSA-N. The full InChI is InChI=1S/C19H19N3O4.2ClH/c1-12(21-10-13-5-7-15(25-2)8-6-13)18-16(19(23)24)17(22-26-18)14-4-3-9-20-11-14;;/h3-9,11-12,21H,10H2,1-2H3,(H,23,24);2*1H/t12-;;/m1../s1.
What are the key properties of 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride?
5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride has a molecular weight of 426.30 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(4-methoxyphenyl)methylamino]ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 146119629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).