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

C24H28N4O5S — CID 54655987

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

N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide (PubChem CID 54655987) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 54655987
• Molecular Formula: C24H28N4O5S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.18
• IUPAC Name: N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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)NCC3CC3)CC[C@@H]21
• InChI: InChI=1S/C24H28N4O5S/c1-28-19-6-5-16(9-22(29)25-10-14-2-3-14)33-21(19)11-32-20-7-4-15(8-17(20)24(28)31)27-23(30)18-12-34-13-26-18/h4,7-8,12-14,16,19,21H,2-3,5-6,9-11H2,1H3,(H,25,29)(H,27,30)/t16-,19-,21+/m0/s1
• InChIKey: MSWYPIJXYCOUHC-NBHGPNQESA-N
• XLogP: 2.69
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide (CID 54655987) is N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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)NCC3CC3)CC[C@@H]21.

What is the InChIKey of N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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 MSWYPIJXYCOUHC-NBHGPNQESA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-28-19-6-5-16(9-22(29)25-10-14-2-3-14)33-21(19)11-32-20-7-4-15(8-17(20)24(28)31)27-23(30)18-12-34-13-26-18/h4,7-8,12-14,16,19,21H,2-3,5-6,9-11H2,1H3,(H,25,29)(H,27,30)/t16-,19-,21+/m0/s1.

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

N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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 484.58 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-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 54655987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).