5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid

C22H30N4O4 — CID 163312548

IUPAC5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(NCC3(N4CCN(C)CC4)CCCC3)c2C(=O)O)cc1
InChIInChI=1S/C22H30N4O4/c1-25-11-13-26(14-12-25)22(9-3-4-10-22)15-23-20-18(21(27)28)19(30-24-20)16-5-7-17(29-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyNJEBHMVUIOTOGJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.02
Rot. Bonds7

About 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid

5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 163312548) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID163312548
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1ccc(-c2onc(NCC3(N4CCN(C)CC4)CCCC3)c2C(=O)O)cc1
InChIInChI=1S/C22H30N4O4/c1-25-11-13-26(14-12-25)22(9-3-4-10-22)15-23-20-18(21(27)28)19(30-24-20)16-5-7-17(29-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyNJEBHMVUIOTOGJ-UHFFFAOYSA-N
XLogP3.02
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid with MolForge

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Related Compounds

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-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135107641
3-[(1-cyclopentylpyrrolidin-3-yl)methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135113101
acetic acid;5-(4-methoxyphenyl)-3-(piperidin-4-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 154916482
3-[[3-(dimethylamino)-2-methylpropyl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135117861
5-(4-methoxyphenyl)-3-[2-(oxolan-3-yl)ethylamino]-1,2-oxazole-4-carboxylic acid
CID 163315225
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
5-(4-methoxyphenyl)-3-(morpholin-2-ylmethylamino)-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916034
3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135116460
3-[(1,3-dimethylpyrrolidin-3-yl)methyl-methylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 166621272
3-[1-(2-ethyl-1,2,4-triazol-3-yl)propylamino]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163313532
3-methyl-5-phenyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,2-oxazole-4-carboxamide
CID 75455121

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid (CID 163312548) is 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid is COc1ccc(-c2onc(NCC3(N4CCN(C)CC4)CCCC3)c2C(=O)O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is NJEBHMVUIOTOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-25-11-13-26(14-12-25)22(9-3-4-10-22)15-23-20-18(21(27)28)19(30-24-20)16-5-7-17(29-2)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163312548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).