ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate

C24H23N5O4S — CID 58094082

IUPACethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)cs1
InChIInChI=1S/C24H23N5O4S/c1-2-33-24(31)23-28-19(14-34-23)18-13-15-7-8-25-22(30)20(15)21(27-18)26-16-3-5-17(6-4-16)29-9-11-32-12-10-29/h3-8,13-14H,2,9-12H2,1H3,(H,25,30)(H,26,27)
InChIKeyMRBIHDFWKFCWDH-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.80
Rot. Bonds6

About ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 58094082) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID58094082
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Nameethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)cs1
InChIInChI=1S/C24H23N5O4S/c1-2-33-24(31)23-28-19(14-34-23)18-13-15-7-8-25-22(30)20(15)21(27-18)26-16-3-5-17(6-4-16)29-9-11-32-12-10-29/h3-8,13-14H,2,9-12H2,1H3,(H,25,30)(H,26,27)
InChIKeyMRBIHDFWKFCWDH-UHFFFAOYSA-N
XLogP3.80
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 58094082) is ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)cs1.
What is the InChIKey of ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is MRBIHDFWKFCWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-2-33-24(31)23-28-19(14-34-23)18-13-15-7-8-25-22(30)20(15)21(27-18)26-16-3-5-17(6-4-16)29-9-11-32-12-10-29/h3-8,13-14H,2,9-12H2,1H3,(H,25,30)(H,26,27).
What are the key properties of ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 58094082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).