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

C21H27FN4O4 — CID 135107641

IUPAC5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NCC3(CN4CCN(C)CC4)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C21H27FN4O4/c1-25-7-9-26(10-8-25)13-21(5-6-21)12-23-19-17(20(27)28)18(30-24-19)14-3-4-15(22)16(11-14)29-2/h3-4,11H,5-10,12-13H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyATGYBMGLSCQNIT-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.63
Rot. Bonds8

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

5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid (PubChem CID 135107641) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
PubChem CID135107641
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NCC3(CN4CCN(C)CC4)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C21H27FN4O4/c1-25-7-9-26(10-8-25)13-21(5-6-21)12-23-19-17(20(27)28)18(30-24-19)14-3-4-15(22)16(11-14)29-2/h3-4,11H,5-10,12-13H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyATGYBMGLSCQNIT-UHFFFAOYSA-N
XLogP2.63
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[2-[4-(hydroxymethyl)piperidin-1-yl]ethylamino]-1,2-oxazole-4-carboxylic acid
CID 135091251
5-(4-fluoro-3-methoxyphenyl)-3-[(3-methoxy-3-methylbutyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135109070
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 137335645
5-(4-methoxyphenyl)-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methylamino]-1,2-oxazole-4-carboxylic acid
CID 163312548
5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135091351
5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135115467
5-(4-fluoro-3-methoxyphenyl)-3-[(6-hydroxy-6-methylheptan-2-yl)amino]-1,2-oxazole-4-carboxylic acid
CID 162625834
5-(4-fluoro-3-methoxyphenyl)-3-[(3-propoxyphenyl)methylamino]-1,2-oxazole-4-carboxylic acid
CID 163306805
5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916444
5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135103154
3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylamino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 162630892

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid (CID 135107641) is 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(NCC3(CN4CCN(C)CC4)CC3)c2C(=O)O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
The InChIKey is ATGYBMGLSCQNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-25-7-9-26(10-8-25)13-21(5-6-21)12-23-19-17(20(27)28)18(30-24-19)14-3-4-15(22)16(11-14)29-2/h3-4,11H,5-10,12-13H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid?
5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methylamino]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 135107641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).