acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid

C19H25N3O6 — CID 154916482

IUPACacetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
SMILESCC(=O)O.COc1ccc(-c2onc(NCC3CCNCC3)c2C(=O)O)cc1
InChIInChI=1S/C17H21N3O4.C2H4O2/c1-23-13-4-2-12(3-5-13)15-14(17(21)22)16(20-24-15)19-10-11-6-8-18-9-7-11;1-2(3)4/h2-5,11,18H,6-10H2,1H3,(H,19,20)(H,21,22);1H3,(H,3,4)
InChIKeyLIXFBRRSJRPVRM-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.55
Rot. Bonds6

About acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid

acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid (PubChem CID 154916482) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
PubChem CID154916482
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nameacetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
SMILESCC(=O)O.COc1ccc(-c2onc(NCC3CCNCC3)c2C(=O)O)cc1
InChIInChI=1S/C17H21N3O4.C2H4O2/c1-23-13-4-2-12(3-5-13)15-14(17(21)22)16(20-24-15)19-10-11-6-8-18-9-7-11;1-2(3)4/h2-5,11,18H,6-10H2,1H3,(H,19,20)(H,21,22);1H3,(H,3,4)
InChIKeyLIXFBRRSJRPVRM-UHFFFAOYSA-N
XLogP2.55
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methoxyphenyl)-3-(morpholin-2-ylmethylamino)-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916034
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225
3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135117861
3-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 166615660
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 135109736
5-phenyl-3-(2-piperazin-1-ylethylamino)-1,2-oxazole-4-carboxylic acid
CID 163317260
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
5-(4-chlorophenyl)-3-(2-methoxyethylamino)-N-[(3S)-pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
CID 135114962
5-(4-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 92757648

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid (CID 154916482) is acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid is CC(=O)O.COc1ccc(-c2onc(NCC3CCNCC3)c2C(=O)O)cc1.
What is the InChIKey of acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
The InChIKey is LIXFBRRSJRPVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.C2H4O2/c1-23-13-4-2-12(3-5-13)15-14(17(21)22)16(20-24-15)19-10-11-6-8-18-9-7-11;1-2(3)4/h2-5,11,18H,6-10H2,1H3,(H,19,20)(H,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid?
acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 154916482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).