N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide

C21H25N7O4S2 — CID 91428630

About N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide

N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide (PubChem CID 91428630) has the molecular formula C21H25N7O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide
• PubChem CID: 91428630
• Molecular Formula: C21H25N7O4S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.14
• IUPAC Name: N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide
• SMILES: CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)n4cc5ccc(C(N)=NO)cc5c4)CC3)sc2CN1
• InChI: InChI=1S/C21H25N7O4S2/c1-13-8-17-18(10-23-13)33-20(24-17)21(29)26-4-6-27(7-5-26)34(31,32)28-11-15-3-2-14(19(22)25-30)9-16(15)12-28/h2-3,9,11-13,23,30H,4-8,10H2,1H3,(H2,22,25)
• InChIKey: HMSDLFDVXCHDEO-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 146.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide (CID 91428630) is N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide.

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

The canonical SMILES for N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)n4cc5ccc(C(N)=NO)cc5c4)CC3)sc2CN1.

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

The InChIKey is HMSDLFDVXCHDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S2/c1-13-8-17-18(10-23-13)33-20(24-17)21(29)26-4-6-27(7-5-26)34(31,32)28-11-15-3-2-14(19(22)25-30)9-16(15)12-28/h2-3,9,11-13,23,30H,4-8,10H2,1H3,(H2,22,25).

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

N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide has a molecular weight of 503.61 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide is sourced from PubChem (CID 91428630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).