4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide

C24H28N12O5S2 — CID 22710182

About 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide

4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide (PubChem CID 22710182) has the molecular formula C24H28N12O5S2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide
• PubChem CID: 22710182
• Molecular Formula: C24H28N12O5S2
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.17
• IUPAC Name: 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide
• SMILES: CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(/C(N)=N/O)ccc5[nH]4)CC3C(=O)NCc3nn[nH]n3)sc2CN1
• InChI: InChI=1S/C24H28N12O5S2/c1-12-6-16-18(9-26-12)42-23(29-16)24(38)36-5-4-35(11-17(36)22(37)27-10-19-30-33-34-31-19)43(40,41)20-8-14-7-13(21(25)32-39)2-3-15(14)28-20/h2-3,7-8,12,17,26,28,39H,4-6,9-11H2,1H3,(H2,25,32)(H,27,37)(H,30,31,33,34)
• InChIKey: AHFOMDRBSXGQHY-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 240.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide?

The IUPAC name of 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide (CID 22710182) is 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide?

The canonical SMILES for 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide is CC1Cc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(/C(N)=N/O)ccc5[nH]4)CC3C(=O)NCc3nn[nH]n3)sc2CN1.

What is the InChIKey of 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide?

The InChIKey is AHFOMDRBSXGQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N12O5S2/c1-12-6-16-18(9-26-12)42-23(29-16)24(38)36-5-4-35(11-17(36)22(37)27-10-19-30-33-34-31-19)43(40,41)20-8-14-7-13(21(25)32-39)2-3-15(14)28-20/h2-3,7-8,12,17,26,28,39H,4-6,9-11H2,1H3,(H2,25,32)(H,27,37)(H,30,31,33,34).

What are the key properties of 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide?

4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide has a molecular weight of 628.70 g/mol, XLogP of -0.90, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1H-indol-2-yl]sulfonyl]-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-N-(2H-tetrazol-5-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 22710182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).