4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide

C31H28N6O4S2 — CID 122526877

About 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide

4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide (PubChem CID 122526877) has the molecular formula C31H28N6O4S2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide
• PubChem CID: 122526877
• Molecular Formula: C31H28N6O4S2
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.16
• IUPAC Name: 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide
• SMILES: COc1cc(OCc2csc(-c3ccc(C(=O)N(C)[C@H]4CCOC4)cc3)n2)c2sc(-c3cn4nc(C)ccc4n3)nc2c1
• InChI: InChI=1S/C31H28N6O4S2/c1-18-4-9-27-33-25(14-37(27)35-18)30-34-24-12-23(39-3)13-26(28(24)43-30)41-15-21-17-42-29(32-21)19-5-7-20(8-6-19)31(38)36(2)22-10-11-40-16-22/h4-9,12-14,17,22H,10-11,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: KFPXEDGKFAQPPI-QFIPXVFZSA-N
• XLogP: 5.89
• TPSA: 103.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide?

The IUPAC name of 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide (CID 122526877) is 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide.

What is the SMILES notation for 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide?

The canonical SMILES for 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide is COc1cc(OCc2csc(-c3ccc(C(=O)N(C)[C@H]4CCOC4)cc3)n2)c2sc(-c3cn4nc(C)ccc4n3)nc2c1.

What is the InChIKey of 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide?

The InChIKey is KFPXEDGKFAQPPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H28N6O4S2/c1-18-4-9-27-33-25(14-37(27)35-18)30-34-24-12-23(39-3)13-26(28(24)43-30)41-15-21-17-42-29(32-21)19-5-7-20(8-6-19)31(38)36(2)22-10-11-40-16-22/h4-9,12-14,17,22H,10-11,15-16H2,1-3H3/t22-/m0/s1.

What are the key properties of 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide?

4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide has a molecular weight of 612.74 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-methoxy-2-(6-methylimidazo[1,2-b]pyridazin-2-yl)-1,3-benzothiazol-7-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methyl-N-[(3S)-oxolan-3-yl]benzamide is sourced from PubChem (CID 122526877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).