6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide

C27H37N3OS2 — CID 54353381

About 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide

6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide (PubChem CID 54353381) has the molecular formula C27H37N3OS2 and a molecular weight of 483.75 g/mol. Its IUPAC name is 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
• PubChem CID: 54353381
• Molecular Formula: C27H37N3OS2
• Molecular Weight: 483.75 g/mol
• Exact Mass: 483.24
• IUPAC Name: 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2s1
• InChI: InChI=1S/C27H37N3OS2/c1-18(2)21-11-10-12-22(19(3)4)26(21)29-25(31)13-8-7-9-16-32-27-28-23-15-14-20(30(5)6)17-24(23)33-27/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3,(H,29,31)
• InChIKey: UHJIHUCJXRNEHM-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.75
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?

The IUPAC name of 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide (CID 54353381) is 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide.

What is the SMILES notation for 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?

The canonical SMILES for 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(N(C)C)cc2s1.

What is the InChIKey of 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?

The InChIKey is UHJIHUCJXRNEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS2/c1-18(2)21-11-10-12-22(19(3)4)26(21)29-25(31)13-8-7-9-16-32-27-28-23-15-14-20(30(5)6)17-24(23)33-27/h10-12,14-15,17-19H,7-9,13,16H2,1-6H3,(H,29,31).

What are the key properties of 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide?

6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide has a molecular weight of 483.75 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide is sourced from PubChem (CID 54353381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).