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]hexanamide

C26H42N4O5S — CID 3730452

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]hexanamide

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]hexanamide (PubChem CID 3730452) has the molecular formula C26H42N4O5S and a molecular weight of 522.71 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]hexanamide.

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]hexanamide
• PubChem CID: 3730452
• Molecular Formula: C26H42N4O5S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.29
• 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]hexanamide
• SMILES: CCCCCC(=O)Nc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NCCNC(C)=O
• InChI: InChI=1S/C26H42N4O5S/c1-5-6-7-8-21(34)29-24-30-23-17(13-22(35)28-12-11-27-16(2)32)25(3)10-9-20(33)26(4,15-31)19(25)14-18(23)36-24/h17,19-20,31,33H,5-15H2,1-4H3,(H,27,32)(H,28,35)(H,29,30,34)
• InChIKey: OXSXWKFEBJEDSA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 140.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	2.72
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]hexanamide?

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]hexanamide (CID 3730452) 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]hexanamide.

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]hexanamide?

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]hexanamide is CCCCCC(=O)Nc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NCCNC(C)=O.

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]hexanamide?

The InChIKey is OXSXWKFEBJEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O5S/c1-5-6-7-8-21(34)29-24-30-23-17(13-22(35)28-12-11-27-16(2)32)25(3)10-9-20(33)26(4,15-31)19(25)14-18(23)36-24/h17,19-20,31,33H,5-15H2,1-4H3,(H,27,32)(H,28,35)(H,29,30,34).

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]hexanamide?

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]hexanamide has a molecular weight of 522.71 g/mol, XLogP of 2.72, 11 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]hexanamide is sourced from PubChem (CID 3730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).