N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide

C24H28N4O6S — CID 54656944

About N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide

N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide (PubChem CID 54656944) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 54656944
• Molecular Formula: C24H28N4O6S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide
• SMILES: CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21
• InChI: InChI=1S/C24H28N4O6S/c1-27-19-4-3-16(11-22(29)28-6-8-32-9-7-28)34-21(19)12-33-20-5-2-15(10-17(20)24(27)31)26-23(30)18-13-35-14-25-18/h2,5,10,13-14,16,19,21H,3-4,6-9,11-12H2,1H3,(H,26,30)/t16-,19+,21+/m0/s1
• InChIKey: ALYBUATVKYECGX-LDQXTDLNSA-N
• XLogP: 2.02
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide (CID 54656944) is N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide is CN1C(=O)c2cc(NC(=O)c3cscn3)ccc2OC[C@H]2O[C@H](CC(=O)N3CCOCC3)CC[C@H]21.

What is the InChIKey of N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is ALYBUATVKYECGX-LDQXTDLNSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-27-19-4-3-16(11-22(29)28-6-8-32-9-7-28)34-21(19)12-33-20-5-2-15(10-17(20)24(27)31)26-23(30)18-13-35-14-25-18/h2,5,10,13-14,16,19,21H,3-4,6-9,11-12H2,1H3,(H,26,30)/t16-,19+,21+/m0/s1.

What are the key properties of N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide?

N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 54656944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).