ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate

C24H26N2O3 — CID 170207515

IUPACethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C24H26N2O3/c1-2-28-22(27)24(18-10-4-3-5-11-18)15-25-23(29-24)26-21-19-12-6-8-16(19)14-17-9-7-13-20(17)21/h3-5,10-11,14H,2,6-9,12-13,15H2,1H3,(H,25,26)/t24-/m1/s1
InChIKeyJOPPGYNHBCSBTG-XMMPIXPASA-N
MW390.48 g/mol
LogP3.92
Rot. Bonds4

About ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate

ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate (PubChem CID 170207515) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate
PubChem CID170207515
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nameethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1
InChIInChI=1S/C24H26N2O3/c1-2-28-22(27)24(18-10-4-3-5-11-18)15-25-23(29-24)26-21-19-12-6-8-16(19)14-17-9-7-13-20(17)21/h3-5,10-11,14H,2,6-9,12-13,15H2,1H3,(H,25,26)/t24-/m1/s1
InChIKeyJOPPGYNHBCSBTG-XMMPIXPASA-N
XLogP3.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate (CID 170207515) is ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CN=C(Nc2c3c(cc4c2CCC4)CCC3)O1.
What is the InChIKey of ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate?
The InChIKey is JOPPGYNHBCSBTG-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26N2O3/c1-2-28-22(27)24(18-10-4-3-5-11-18)15-25-23(29-24)26-21-19-12-6-8-16(19)14-17-9-7-13-20(17)21/h3-5,10-11,14H,2,6-9,12-13,15H2,1H3,(H,25,26)/t24-/m1/s1.
What are the key properties of ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate?
ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 170207515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).