3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide

C21H23N7O4S2 — CID 68765238

About 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide

3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (PubChem CID 68765238) has the molecular formula C21H23N7O4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
• PubChem CID: 68765238
• Molecular Formula: C21H23N7O4S2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.13
• IUPAC Name: 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide
• SMILES: CC(C)C(C(=O)NCc1ccccn1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1
• InChI: InChI=1S/C21H23N7O4S2/c1-13(2)19(20(29)24-10-14-5-3-4-8-23-14)28-11-15(26-27-28)12-32-16-6-7-17-18(9-16)33-21(25-17)34(22,30)31/h3-9,11,13,19H,10,12H2,1-2H3,(H,24,29)(H2,22,30,31)
• InChIKey: RUKDEVPSCPYUBT-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

The IUPAC name of 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide (CID 68765238) is 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide.

What is the SMILES notation for 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

The canonical SMILES for 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is CC(C)C(C(=O)NCc1ccccn1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1.

What is the InChIKey of 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

The InChIKey is RUKDEVPSCPYUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S2/c1-13(2)19(20(29)24-10-14-5-3-4-8-23-14)28-11-15(26-27-28)12-32-16-6-7-17-18(9-16)33-21(25-17)34(22,30)31/h3-9,11,13,19H,10,12H2,1-2H3,(H,24,29)(H2,22,30,31).

What are the key properties of 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide?

3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide has a molecular weight of 501.59 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(pyridin-2-ylmethyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanamide is sourced from PubChem (CID 68765238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).