N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

C21H21N5O3S — CID 43967468

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 43967468) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• PubChem CID: 43967468
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• SMILES: CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3cn(C)nc3OC)nc12
• InChI: InChI=1S/C21H21N5O3S/c1-4-29-16-8-5-9-17-18(16)23-21(30-17)26(12-14-7-6-10-22-11-14)20(27)15-13-25(2)24-19(15)28-3/h5-11,13H,4,12H2,1-3H3
• InChIKey: AACCTMKZTOEMCY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?

The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (CID 43967468) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3cn(C)nc3OC)nc12.

What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?

The InChIKey is AACCTMKZTOEMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-29-16-8-5-9-17-18(16)23-21(30-17)26(12-14-7-6-10-22-11-14)20(27)15-13-25(2)24-19(15)28-3/h5-11,13H,4,12H2,1-3H3.

What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 43967468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).