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

C28H41N3O3S — CID 3419320

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

2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide (PubChem CID 3419320) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
• PubChem CID: 3419320
• Molecular Formula: C28H41N3O3S
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.29
• IUPAC Name: 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
• SMILES: CCCCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C28H41N3O3S/c1-5-6-14-29-26-31-25-20(15-24(34)30-18(2)19-10-8-7-9-11-19)27(3)13-12-23(33)28(4,17-32)22(27)16-21(25)35-26/h7-11,18,20,22-23,32-33H,5-6,12-17H2,1-4H3,(H,29,31)(H,30,34)
• InChIKey: CBEBCEXWIRVPCX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 94.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide (CID 3419320) is 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide is CCCCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NC(C)c1ccccc1.

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

The InChIKey is CBEBCEXWIRVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-5-6-14-29-26-31-25-20(15-24(34)30-18(2)19-10-8-7-9-11-19)27(3)13-12-23(33)28(4,17-32)22(27)16-21(25)35-26/h7-11,18,20,22-23,32-33H,5-6,12-17H2,1-4H3,(H,29,31)(H,30,34).

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

2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 499.72 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 3419320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).