N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide

C20H21N7OS — CID 122323775

About N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide

N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122323775) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 122323775
• Molecular Formula: C20H21N7OS
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.15
• IUPAC Name: N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1nn(-c2ccc(NCCNC(=O)c3ccc4ncsc4c3)nn2)c(C)c1C
• InChI: InChI=1S/C20H21N7OS/c1-12-13(2)26-27(14(12)3)19-7-6-18(24-25-19)21-8-9-22-20(28)15-4-5-16-17(10-15)29-11-23-16/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)(H,22,28)
• InChIKey: YPGBEEDLPHJSLY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide (CID 122323775) is N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide is Cc1nn(-c2ccc(NCCNC(=O)c3ccc4ncsc4c3)nn2)c(C)c1C.

What is the InChIKey of N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is YPGBEEDLPHJSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-12-13(2)26-27(14(12)3)19-7-6-18(24-25-19)21-8-9-22-20(28)15-4-5-16-17(10-15)29-11-23-16/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)(H,22,28).

What are the key properties of N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide?

N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122323775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).