1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide

C28H44N4O5S — CID 3594470

About 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide

1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide (PubChem CID 3594470) has the molecular formula C28H44N4O5S and a molecular weight of 548.75 g/mol. Its IUPAC name is 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
• PubChem CID: 3594470
• Molecular Formula: C28H44N4O5S
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.30
• IUPAC Name: 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
• SMILES: CCCCCC(=O)Nc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)N1CCC(C(N)=O)CC1
• InChI: InChI=1S/C28H44N4O5S/c1-4-5-6-7-22(35)30-26-31-24-18(14-23(36)32-12-9-17(10-13-32)25(29)37)27(2)11-8-21(34)28(3,16-33)20(27)15-19(24)38-26/h17-18,20-21,33-34H,4-16H2,1-3H3,(H2,29,37)(H,30,31,35)
• InChIKey: OSKSCBRHVNESMJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
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 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide (CID 3594470) is 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide is CCCCCC(=O)Nc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)N1CCC(C(N)=O)CC1.

What is the InChIKey of 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

The InChIKey is OSKSCBRHVNESMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5S/c1-4-5-6-7-22(35)30-26-31-24-18(14-23(36)32-12-9-17(10-13-32)25(29)37)27(2)11-8-21(34)28(3,16-33)20(27)15-19(24)38-26/h17-18,20-21,33-34H,4-16H2,1-3H3,(H2,29,37)(H,30,31,35).

What are the key properties of 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?

1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 548.75 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 3594470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).