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

C42H45N9O3S — CID 172558506

IUPACmethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCNCC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C42H45N9O3S/c1-25-32(22-45-51(25)24-42-19-26-15-27(20-42)17-28(16-26)21-42)30-9-12-50-36(23-44-38(50)37(30)40(53)54-2)46-33-8-7-29(49-13-10-43-11-14-49)18-31(33)39(52)48-41-47-34-5-3-4-6-35(34)55-41/h3-9,12,18,22-23,26-28,43,46H,10-11,13-17,19-21,24H2,1-2H3,(H,47,48,52)
InChIKeyAKWZCDKQTQKDDQ-UHFFFAOYSA-N
MW755.95 g/mol
LogP7.52
Rot. Bonds9

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

methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 172558506) has the molecular formula C42H45N9O3S and a molecular weight of 755.95 g/mol. Its IUPAC name is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]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)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID172558506
Molecular FormulaC42H45N9O3S
Molecular Weight755.95 g/mol
Exact Mass755.34
IUPAC Namemethyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCNCC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12
InChIInChI=1S/C42H45N9O3S/c1-25-32(22-45-51(25)24-42-19-26-15-27(20-42)17-28(16-26)21-42)30-9-12-50-36(23-44-38(50)37(30)40(53)54-2)46-33-8-7-29(49-13-10-43-11-14-49)18-31(33)39(52)48-41-47-34-5-3-4-6-35(34)55-41/h3-9,12,18,22-23,26-28,43,46H,10-11,13-17,19-21,24H2,1-2H3,(H,47,48,52)
InChIKeyAKWZCDKQTQKDDQ-UHFFFAOYSA-N
XLogP7.52
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-4-piperazin-1-ylanilino]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)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate (CID 172558506) is methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]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)-4-piperazin-1-ylanilino]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)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)ccn2c(Nc3ccc(N4CCNCC4)cc3C(=O)Nc3nc4ccccc4s3)cnc12.
What is the InChIKey of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is AKWZCDKQTQKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N9O3S/c1-25-32(22-45-51(25)24-42-19-26-15-27(20-42)17-28(16-26)21-42)30-9-12-50-36(23-44-38(50)37(30)40(53)54-2)46-33-8-7-29(49-13-10-43-11-14-49)18-31(33)39(52)48-41-47-34-5-3-4-6-35(34)55-41/h3-9,12,18,22-23,26-28,43,46H,10-11,13-17,19-21,24H2,1-2H3,(H,47,48,52).
What are the key properties of methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate?
methyl 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[2-(1,3-benzothiazol-2-ylcarbamoyl)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 755.95 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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)-4-piperazin-1-ylanilino]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 172558506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).