2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide

C21H25N7O3S2 — CID 22710495

About 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide

2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide (PubChem CID 22710495) has the molecular formula C21H25N7O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide
• PubChem CID: 22710495
• Molecular Formula: C21H25N7O3S2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.15
• IUPAC Name: 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)CC3)cc2c1
• InChI: InChI=1S/C21H25N7O3S2/c1-12-8-16-17(11-24-12)32-20(26-16)21(29)27-4-6-28(7-5-27)33(30,31)18-10-14-9-13(19(22)23)2-3-15(14)25-18/h2-3,9-10,12,24-25H,4-8,11H2,1H3,(H3,22,23)
• InChIKey: GXFMWABXEIVNRB-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 148.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide?

The IUPAC name of 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide (CID 22710495) is 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide.

What is the SMILES notation for 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide?

The canonical SMILES for 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide is [H]/N=C(\N)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)CC3)cc2c1.

What is the InChIKey of 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide?

The InChIKey is GXFMWABXEIVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S2/c1-12-8-16-17(11-24-12)32-20(26-16)21(29)27-4-6-28(7-5-27)33(30,31)18-10-14-9-13(19(22)23)2-3-15(14)25-18/h2-3,9-10,12,24-25H,4-8,11H2,1H3,(H3,22,23).

What are the key properties of 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide?

2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide has a molecular weight of 487.61 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-1H-indole-5-carboximidamide is sourced from PubChem (CID 22710495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).