N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide

C25H38N4O5S — CID 4585157

About N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide

N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide (PubChem CID 4585157) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
• PubChem CID: 4585157
• Molecular Formula: C25H38N4O5S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
• SMILES: CC(=O)NCCNC(=O)CC1c2nc(NC(=O)C3CCC3)sc2CC2C(C)(CO)C(O)CCC12C
• InChI: InChI=1S/C25H38N4O5S/c1-14(31)26-9-10-27-20(33)11-16-21-17(35-23(28-21)29-22(34)15-5-4-6-15)12-18-24(16,2)8-7-19(32)25(18,3)13-30/h15-16,18-19,30,32H,4-13H2,1-3H3,(H,26,31)(H,27,33)(H,28,29,34)
• InChIKey: OINNWIJVSUTDLM-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide?

The IUPAC name of N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide (CID 4585157) is N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide is CC(=O)NCCNC(=O)CC1c2nc(NC(=O)C3CCC3)sc2CC2C(C)(CO)C(O)CCC12C.

What is the InChIKey of N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide?

The InChIKey is OINNWIJVSUTDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-14(31)26-9-10-27-20(33)11-16-21-17(35-23(28-21)29-22(34)15-5-4-6-15)12-18-24(16,2)8-7-19(32)25(18,3)13-30/h15-16,18-19,30,32H,4-13H2,1-3H3,(H,26,31)(H,27,33)(H,28,29,34).

What are the key properties of N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide?

N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 506.67 g/mol, XLogP of 1.94, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 4585157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).