N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide

C25H28N10O4S2 — CID 139897571

About N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide

N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide (PubChem CID 139897571) has the molecular formula C25H28N10O4S2 and a molecular weight of 596.70 g/mol. Its IUPAC name is N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide
• PubChem CID: 139897571
• Molecular Formula: C25H28N10O4S2
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.17
• IUPAC Name: N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide
• SMILES: CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(C(N)=NO)ccc5c4)CC3Cc3nn[nH]n3)sc2C1
• InChI: InChI=1S/C25H28N10O4S2/c1-33-7-6-20-21(14-33)40-24(27-20)25(36)35-9-8-34(13-18(35)12-22-28-31-32-29-22)41(38,39)19-5-4-15-10-17(23(26)30-37)3-2-16(15)11-19/h2-5,10-11,18,37H,6-9,12-14H2,1H3,(H2,26,30)(H,28,29,31,32)
• InChIKey: RPOMRQYHSGDKGT-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 186.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.70
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide (CID 139897571) is N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide.

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

The canonical SMILES for N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(C(N)=NO)ccc5c4)CC3Cc3nn[nH]n3)sc2C1.

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

The InChIKey is RPOMRQYHSGDKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O4S2/c1-33-7-6-20-21(14-33)40-24(27-20)25(36)35-9-8-34(13-18(35)12-22-28-31-32-29-22)41(38,39)19-5-4-15-10-17(23(26)30-37)3-2-16(15)11-19/h2-5,10-11,18,37H,6-9,12-14H2,1H3,(H2,26,30)(H,28,29,31,32).

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

N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide has a molecular weight of 596.70 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-6-[4-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)-3-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]sulfonylnaphthalene-2-carboximidamide is sourced from PubChem (CID 139897571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).