2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

C26H29N3O2S2 — CID 4968211

About 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 4968211) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 4968211
• Molecular Formula: C26H29N3O2S2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
• SMILES: Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)NC(C)C3CC4CCC3C4)cc2s1
• InChI: InChI=1S/C26H29N3O2S2/c1-15(21-12-17-7-8-18(21)11-17)27-25(30)14-32-23-6-4-3-5-20(23)26(31)29-19-9-10-22-24(13-19)33-16(2)28-22/h3-6,9-10,13,15,17-18,21H,7-8,11-12,14H2,1-2H3,(H,27,30)(H,29,31)
• InChIKey: HXHRQTYDLCLAJJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (CID 4968211) is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)NC(C)C3CC4CCC3C4)cc2s1.

What is the InChIKey of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is HXHRQTYDLCLAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-15(21-12-17-7-8-18(21)11-17)27-25(30)14-32-23-6-4-3-5-20(23)26(31)29-19-9-10-22-24(13-19)33-16(2)28-22/h3-6,9-10,13,15,17-18,21H,7-8,11-12,14H2,1-2H3,(H,27,30)(H,29,31).

What are the key properties of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 479.67 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 4968211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).