5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid

C20H25ClN4O3 — CID 135096426

IUPAC5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCN1CCN(CC2(CNc3noc(-c4ccc(Cl)cc4)c3C(=O)O)CC2)CC1
InChIInChI=1S/C20H25ClN4O3/c1-24-8-10-25(11-9-24)13-20(6-7-20)12-22-18-16(19(26)27)17(28-23-18)14-2-4-15(21)5-3-14/h2-5H,6-13H2,1H3,(H,22,23)(H,26,27)
InChIKeyYOMDUJJDJJWYOY-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.13
Rot. Bonds7

About 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 135096426) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID135096426
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCN1CCN(CC2(CNc3noc(-c4ccc(Cl)cc4)c3C(=O)O)CC2)CC1
InChIInChI=1S/C20H25ClN4O3/c1-24-8-10-25(11-9-24)13-20(6-7-20)12-22-18-16(19(26)27)17(28-23-18)14-2-4-15(21)5-3-14/h2-5H,6-13H2,1H3,(H,22,23)(H,26,27)
InChIKeyYOMDUJJDJJWYOY-UHFFFAOYSA-N
XLogP3.13
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 135107641
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
5-(4-chlorophenyl)-3-[3-(1-methylpyrazol-4-yl)propylamino]-1,2-oxazole-4-carboxylic acid
CID 163310431
3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 163314238
[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 135095975
[4,4-bis(hydroxymethyl)piperidin-1-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone
CID 135101386
5-(4-chlorophenyl)-3-(2-methoxybutylamino)-1,2-oxazole-4-carboxylic acid
CID 163308093
5-(4-chlorophenyl)-3-[[3-(2-methoxyethyl)imidazol-4-yl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163315392
5-(4-chlorophenyl)-3-(2-oxa-8-azaspiro[4.5]decan-3-ylmethylamino)-1,2-oxazole-4-carboxylic acid
CID 135109736
5-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutan-2-ylamino)-1,2-oxazole-4-carboxylic acid
CID 163305096
5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163305182
5-phenyl-3-(2-piperazin-1-ylethylamino)-1,2-oxazole-4-carboxylic acid
CID 163317260

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid (CID 135096426) is 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid is CN1CCN(CC2(CNc3noc(-c4ccc(Cl)cc4)c3C(=O)O)CC2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is YOMDUJJDJJWYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-24-8-10-25(11-9-24)13-20(6-7-20)12-22-18-16(19(26)27)17(28-23-18)14-2-4-15(21)5-3-14/h2-5H,6-13H2,1H3,(H,22,23)(H,26,27).
What are the key properties of 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 404.90 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135096426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).