N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

C23H18N4OS2 — CID 40983295

About N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 40983295) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 40983295
• Molecular Formula: C23H18N4OS2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.09
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
• SMILES: CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc4ncsc4c3)sc2c1
• InChI: InChI=1S/C23H18N4OS2/c1-2-15-5-7-19-21(10-15)30-23(26-19)27(13-16-4-3-9-24-12-16)22(28)17-6-8-18-20(11-17)29-14-25-18/h3-12,14H,2,13H2,1H3
• InChIKey: JSRQEHOSWATMBQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 40983295) is N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc4ncsc4c3)sc2c1.

What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

The InChIKey is JSRQEHOSWATMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-2-15-5-7-19-21(10-15)30-23(26-19)27(13-16-4-3-9-24-12-16)22(28)17-6-8-18-20(11-17)29-14-25-18/h3-12,14H,2,13H2,1H3.

What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?

N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 40983295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).