2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid

C21H28N4O6S2 — CID 175354438

About 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid

2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid (PubChem CID 175354438) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
• PubChem CID: 175354438
• Molecular Formula: C21H28N4O6S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
• SMILES: CC(C)OC(=O)Nc1ccc(-c2nc3c(s2)CN(C(=O)O)CC3)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C21H28N4O6S2/c1-12(2)31-19(26)22-13-6-7-14(17(10-13)33(29,30)24-21(3,4)5)18-23-15-8-9-25(20(27)28)11-16(15)32-18/h6-7,10,12,24H,8-9,11H2,1-5H3,(H,22,26)(H,27,28)
• InChIKey: DDRJDQQHSKBWIF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid (CID 175354438) is 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid is CC(C)OC(=O)Nc1ccc(-c2nc3c(s2)CN(C(=O)O)CC3)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The InChIKey is DDRJDQQHSKBWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-12(2)31-19(26)22-13-6-7-14(17(10-13)33(29,30)24-21(3,4)5)18-23-15-8-9-25(20(27)28)11-16(15)32-18/h6-7,10,12,24H,8-9,11H2,1-5H3,(H,22,26)(H,27,28).

What are the key properties of 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 175354438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).