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

C23H27N11O3S2 — CID 22711212

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

2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide (PubChem CID 22711212) has the molecular formula C23H27N11O3S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide
• PubChem CID: 22711212
• Molecular Formula: C23H27N11O3S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.17
• IUPAC Name: 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2cn(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(Cc4nn[nH]n4)C3)cc2c1
• InChI: InChI=1S/C23H27N11O3S2/c1-13-6-18-19(9-26-13)38-22(27-18)23(35)34-5-4-32(12-17(34)8-20-28-30-31-29-20)39(36,37)33-10-15-3-2-14(21(24)25)7-16(15)11-33/h2-3,7,10-11,13,17,26H,4-6,8-9,12H2,1H3,(H3,24,25)(H,28,29,30,31)
• InChIKey: JPHLZBAWCDJGBQ-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 191.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide?

The IUPAC name of 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide (CID 22711212) is 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-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)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide?

The canonical SMILES for 2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide is [H]/N=C(\N)c1ccc2cn(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(Cc4nn[nH]n4)C3)cc2c1.

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

The InChIKey is JPHLZBAWCDJGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N11O3S2/c1-13-6-18-19(9-26-13)38-22(27-18)23(35)34-5-4-32(12-17(34)8-20-28-30-31-29-20)39(36,37)33-10-15-3-2-14(21(24)25)7-16(15)11-33/h2-3,7,10-11,13,17,26H,4-6,8-9,12H2,1H3,(H3,24,25)(H,28,29,30,31).

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

2-[4-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide has a molecular weight of 569.68 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 11 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)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylisoindole-5-carboximidamide is sourced from PubChem (CID 22711212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).