N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C26H27N3O2S2 — CID 41086678

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41086678) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41086678
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(SCCCC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1
• InChI: InChI=1S/C26H27N3O2S2/c1-18-14-23-24(15-19(18)2)33-26(28-23)29(17-20-6-4-12-27-16-20)25(30)7-5-13-32-22-10-8-21(31-3)9-11-22/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3
• InChIKey: BTMNBKUVGCBLHD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
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 N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 41086678) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(SCCCC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is BTMNBKUVGCBLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-18-14-23-24(15-19(18)2)33-26(28-23)29(17-20-6-4-12-27-16-20)25(30)7-5-13-32-22-10-8-21(31-3)9-11-22/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 477.66 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41086678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).