5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid

C19H24ClN3O4 — CID 163305182

IUPAC5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCN(C)CC1(CO)CCCN(c2noc(-c3ccc(Cl)cc3)c2C(=O)O)C1
InChIInChI=1S/C19H24ClN3O4/c1-22(2)10-19(12-24)8-3-9-23(11-19)17-15(18(25)26)16(27-21-17)13-4-6-14(20)7-5-13/h4-7,24H,3,8-12H2,1-2H3,(H,25,26)
InChIKeyVSWVAYAMJYPQPX-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.83
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 163305182) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID163305182
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESCN(C)CC1(CO)CCCN(c2noc(-c3ccc(Cl)cc3)c2C(=O)O)C1
InChIInChI=1S/C19H24ClN3O4/c1-22(2)10-19(12-24)8-3-9-23(11-19)17-15(18(25)26)16(27-21-17)13-4-6-14(20)7-5-13/h4-7,24H,3,8-12H2,1-2H3,(H,25,26)
InChIKeyVSWVAYAMJYPQPX-UHFFFAOYSA-N
XLogP2.83
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-3-morpholin-4-yl-1,2-oxazole-4-carboxylic acid
CID 163314828
5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163306699
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
5-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 163317800
5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135096426
5-(4-fluoro-3-methoxyphenyl)-3-[[1-(hydroxymethyl)cyclopentyl]methyl-methylamino]-1,2-oxazole-4-carboxylic acid
CID 135088984
[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
CID 135101386
N-[[1-(methoxymethyl)cyclobutyl]methyl]-3-morpholin-4-yl-5-phenyl-1,2-oxazole-4-carboxamide
CID 135120437
3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 171316986
5-(4-fluoro-3-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2-oxazole-4-carboxylic acid
CID 135106143
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 164693245
3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 163314238

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid (CID 163305182) is 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid is CN(C)CC1(CO)CCCN(c2noc(-c3ccc(Cl)cc3)c2C(=O)O)C1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is VSWVAYAMJYPQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-22(2)10-19(12-24)8-3-9-23(11-19)17-15(18(25)26)16(27-21-17)13-4-6-14(20)7-5-13/h4-7,24H,3,8-12H2,1-2H3,(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163305182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).