1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile

C21H19N7O3S — CID 70272379

About 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile

1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile (PubChem CID 70272379) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile
• PubChem CID: 70272379
• Molecular Formula: C21H19N7O3S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.13
• IUPAC Name: 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile
• SMILES: COc1cc(Nc2cc(C#N)nn([C@@H](CO)c3ccns3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C21H19N7O3S/c1-13-10-27(12-23-13)17-4-3-14(8-19(17)31-2)25-16-7-15(9-22)26-28(21(16)30)18(11-29)20-5-6-24-32-20/h3-8,10,12,18,25,29H,11H2,1-2H3/t18-/m0/s1
• InChIKey: KPSICUTVIMETRE-SFHVURJKSA-N
• XLogP: 2.40
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile?

The IUPAC name of 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile (CID 70272379) is 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile.

What is the SMILES notation for 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile?

The canonical SMILES for 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile is COc1cc(Nc2cc(C#N)nn([C@@H](CO)c3ccns3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile?

The InChIKey is KPSICUTVIMETRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-13-10-27(12-23-13)17-4-3-14(8-19(17)31-2)25-16-7-15(9-22)26-28(21(16)30)18(11-29)20-5-6-24-32-20/h3-8,10,12,18,25,29H,11H2,1-2H3/t18-/m0/s1.

What are the key properties of 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile?

1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile has a molecular weight of 449.50 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-hydroxy-1-(1,2-thiazol-5-yl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 70272379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).