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

C29H27N7O3S2 — CID 155592873

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 155592873) has the molecular formula C29H27N7O3S2 and a molecular weight of 585.72 g/mol. Its IUPAC name is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 155592873
• Molecular Formula: C29H27N7O3S2
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.16
• IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1cc(N(C)c2nc(C(=O)O)c(C3CCN(C(=O)c4ccccc4)CC3)s2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C29H27N7O3S2/c1-17-16-22(33-34-25(17)32-28-30-20-10-6-7-11-21(20)40-28)35(2)29-31-23(27(38)39)24(41-29)18-12-14-36(15-13-18)26(37)19-8-4-3-5-9-19/h3-11,16,18H,12-15H2,1-2H3,(H,38,39)(H,30,32,34)
• InChIKey: FGQXNOCPPAUJDH-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid (CID 155592873) is 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-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-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid is Cc1cc(N(C)c2nc(C(=O)O)c(C3CCN(C(=O)c4ccccc4)CC3)s2)nnc1Nc1nc2ccccc2s1.

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

The InChIKey is FGQXNOCPPAUJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3S2/c1-17-16-22(33-34-25(17)32-28-30-20-10-6-7-11-21(20)40-28)35(2)29-31-23(27(38)39)24(41-29)18-12-14-36(15-13-18)26(37)19-8-4-3-5-9-19/h3-11,16,18H,12-15H2,1-2H3,(H,38,39)(H,30,32,34).

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

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 585.72 g/mol, XLogP of 6.08, 7 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-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155592873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).