2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid

C26H30N6O3S2 — CID 155592355

About 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 155592355) has the molecular formula C26H30N6O3S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592355
• Molecular Formula: C26H30N6O3S2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(C)c2nc(C(=O)O)c(CCCOC3CCCCC3)s2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C26H30N6O3S2/c1-16-15-21(30-31-23(16)29-25-27-18-11-6-7-12-19(18)36-25)32(2)26-28-22(24(33)34)20(37-26)13-8-14-35-17-9-4-3-5-10-17/h6-7,11-12,15,17H,3-5,8-10,13-14H2,1-2H3,(H,33,34)(H,27,29,31)
• InChIKey: JXCUSIXSBNTSML-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid (CID 155592355) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid is Cc1cc(N(C)c2nc(C(=O)O)c(CCCOC3CCCCC3)s2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid?

The InChIKey is JXCUSIXSBNTSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S2/c1-16-15-21(30-31-23(16)29-25-27-18-11-6-7-12-19(18)36-25)32(2)26-28-22(24(33)34)20(37-26)13-8-14-35-17-9-4-3-5-10-17/h6-7,11-12,15,17H,3-5,8-10,13-14H2,1-2H3,(H,33,34)(H,27,29,31).

What are the key properties of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid?

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 538.70 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).