N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide

C24H35N3O3S2 — CID 162811600

About N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide

N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 162811600) has the molecular formula C24H35N3O3S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 162811600
• Molecular Formula: C24H35N3O3S2
• Molecular Weight: 477.70 g/mol
• Exact Mass: 477.21
• IUPAC Name: N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: C[C@H](C(=O)N1CCSCC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C24H35N3O3S2/c1-13(22(30)27-8-10-31-11-9-27)16-6-7-24(3)12-17-19(14(2)18(24)20(16)28)25-23(32-17)26-21(29)15-4-5-15/h13-16,18,20,28H,4-12H2,1-3H3,(H,25,26,29)/t13-,14+,16+,18+,20-,24+/m0/s1
• InChIKey: XYURLFPZXUKVPX-UCTBPXCNSA-N
• XLogP: 3.76
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.70
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide (CID 162811600) is N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide is C[C@H](C(=O)N1CCSCC1)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?

The InChIKey is XYURLFPZXUKVPX-UCTBPXCNSA-N. The full InChI is InChI=1S/C24H35N3O3S2/c1-13(22(30)27-8-10-31-11-9-27)16-6-7-24(3)12-17-19(14(2)18(24)20(16)28)25-23(32-17)26-21(29)15-4-5-15/h13-16,18,20,28H,4-12H2,1-3H3,(H,25,26,29)/t13-,14+,16+,18+,20-,24+/m0/s1.

What are the key properties of N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide?

N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 477.70 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 162811600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).