N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

C18H16N6O3S2 — CID 154806721

About N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide (PubChem CID 154806721) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
• PubChem CID: 154806721
• Molecular Formula: C18H16N6O3S2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.07
• IUPAC Name: N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
• SMILES: O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc2ncnn12
• InChI: InChI=1S/C18H16N6O3S2/c25-17(14-4-3-5-16-19-11-20-24(14)16)22-18-21-13-7-6-12(10-15(13)28-18)29(26,27)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9H2,(H,21,22,25)
• InChIKey: DBNAVIFUXVMCAA-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 109.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

The IUPAC name of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide (CID 154806721) is N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide.

What is the SMILES notation for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

The canonical SMILES for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide is O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc2ncnn12.

What is the InChIKey of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

The InChIKey is DBNAVIFUXVMCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c25-17(14-4-3-5-16-19-11-20-24(14)16)22-18-21-13-7-6-12(10-15(13)28-18)29(26,27)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9H2,(H,21,22,25).

What are the key properties of N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide?

N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide is sourced from PubChem (CID 154806721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).