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

C37H36N8O3S — CID 172558648

IUPACmethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3cccnc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C37H36N8O3S/c1-21-26(18-40-45(21)20-37-15-22-12-23(16-37)14-24(13-22)17-37)25-9-11-44-30(19-39-33(44)31(25)35(47)48-2)41-28-7-5-10-38-32(28)34(46)43-36-42-27-6-3-4-8-29(27)49-36/h3-11,18-19,22-24,41H,12-17,20H2,1-2H3,(H,42,43,46)
InChIKeyJUXYLSSVQBESMU-UHFFFAOYSA-N
MW672.82 g/mol
LogP7.51
Rot. Bonds8

About methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(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-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558648) 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-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558648
Molecular FormulaC37H36N8O3S
Molecular Weight672.82 g/mol
Exact Mass672.26
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3cccnc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C37H36N8O3S/c1-21-26(18-40-45(21)20-37-15-22-12-23(16-37)14-24(13-22)17-37)25-9-11-44-30(19-39-33(44)31(25)35(47)48-2)41-28-7-5-10-38-32(28)34(46)43-36-42-27-6-3-4-8-29(27)49-36/h3-11,18-19,22-24,41H,12-17,20H2,1-2H3,(H,42,43,46)
InChIKeyJUXYLSSVQBESMU-UHFFFAOYSA-N
XLogP7.51
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(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-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558648) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(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-[[2-(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-[[2-(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(Nc3cccnc3C(=O)Nc3nc4ccccc4s3)cnc12.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is JUXYLSSVQBESMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O3S/c1-21-26(18-40-45(21)20-37-15-22-12-23(16-37)14-24(13-22)17-37)25-9-11-44-30(19-39-33(44)31(25)35(47)48-2)41-28-7-5-10-38-32(28)34(46)43-36-42-27-6-3-4-8-29(27)49-36/h3-11,18-19,22-24,41H,12-17,20H2,1-2H3,(H,42,43,46).
What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[[2-(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-[[2-(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-[[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-pyridinyl]amino]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).