methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate

C37H36N8O3S — CID 172558500

About methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558500) has the molecular formula C37H36N8O3S and a molecular weight of 672.82 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
• PubChem CID: 172558500
• Molecular Formula: C37H36N8O3S
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.26
• IUPAC Name: methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
• SMILES: COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3cnccc3C(=O)Nc3nc4ccccc4s3)cnc12
• InChI: InChI=1S/C37H36N8O3S/c1-21-27(17-40-45(21)20-37-14-22-11-23(15-37)13-24(12-22)16-37)25-8-10-44-31(19-39-33(44)32(25)35(47)48-2)41-29-18-38-9-7-26(29)34(46)43-36-42-28-5-3-4-6-30(28)49-36/h3-10,17-19,22-24,41H,11-16,20H2,1-2H3,(H,42,43,46)
• InChIKey: XEPIXWLQJUMTAU-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 128.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate?

The IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558500) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate.

What is the SMILES notation for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate?

The canonical SMILES for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3cnccc3C(=O)Nc3nc4ccccc4s3)cnc12.

What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate?

The InChIKey is XEPIXWLQJUMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O3S/c1-21-27(17-40-45(21)20-37-14-22-11-23(15-37)13-24(12-22)16-37)25-8-10-44-31(19-39-33(44)32(25)35(47)48-2)41-29-18-38-9-7-26(29)34(46)43-36-42-28-5-3-4-6-30(28)49-36/h3-10,17-19,22-24,41H,11-16,20H2,1-2H3,(H,42,43,46).

What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate?

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 672.82 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).