2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid

C19H19N3O4 — CID 162518947

IUPAC2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1(c2ccon2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C19H19N3O4/c23-17(24)19(15-7-8-25-22-15)10-20-18(26-19)21-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6,10H2,(H,20,21)(H,23,24)
InChIKeyJZEHVBSRRZZMBA-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.43
Rot. Bonds3

About 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid (PubChem CID 162518947) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
PubChem CID162518947
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1(c2ccon2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C19H19N3O4/c23-17(24)19(15-7-8-25-22-15)10-20-18(26-19)21-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6,10H2,(H,20,21)(H,23,24)
InChIKeyJZEHVBSRRZZMBA-UHFFFAOYSA-N
XLogP2.43
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid (CID 162518947) is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid is O=C(O)C1(c2ccon2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The InChIKey is JZEHVBSRRZZMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-17(24)19(15-7-8-25-22-15)10-20-18(26-19)21-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6,10H2,(H,20,21)(H,23,24).
What are the key properties of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 162518947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).