3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C17H20FN3O4 — CID 137335645

IUPAC3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NC3CCC(N)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C17H20FN3O4/c1-24-13-8-9(2-7-12(13)18)15-14(17(22)23)16(21-25-15)20-11-5-3-10(19)4-6-11/h2,7-8,10-11H,3-6,19H2,1H3,(H,20,21)(H,22,23)
InChIKeyDQSCNRIGNPIDEG-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.87
Rot. Bonds5

About 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 137335645) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID137335645
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(NC3CCC(N)CC3)c2C(=O)O)ccc1F
InChIInChI=1S/C17H20FN3O4/c1-24-13-8-9(2-7-12(13)18)15-14(17(22)23)16(21-25-15)20-11-5-3-10(19)4-6-11/h2,7-8,10-11H,3-6,19H2,1H3,(H,20,21)(H,22,23)
InChIKeyDQSCNRIGNPIDEG-UHFFFAOYSA-N
XLogP2.87
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 137335645) is 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(NC3CCC(N)CC3)c2C(=O)O)ccc1F.
What is the InChIKey of 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is DQSCNRIGNPIDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-24-13-8-9(2-7-12(13)18)15-14(17(22)23)16(21-25-15)20-11-5-3-10(19)4-6-11/h2,7-8,10-11H,3-6,19H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 137335645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).