5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one

C21H31N5O2S — CID 129323555

About 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one

5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one (PubChem CID 129323555) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one
• PubChem CID: 129323555
• Molecular Formula: C21H31N5O2S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.22
• IUPAC Name: 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one
• SMILES: CC(C)c1nc(CC(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cs1
• InChI: InChI=1S/C21H31N5O2S/c1-14(2)21-23-16(13-29-21)9-19(27)25-8-6-7-17(12-25)26-20(28)10-18(11-22-26)24(5)15(3)4/h10-11,13-15,17H,6-9,12H2,1-5H3/t17-/m1/s1
• InChIKey: BXIZDWBTGCTTKM-QGZVFWFLSA-N
• XLogP: 3.07
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one?

The IUPAC name of 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one (CID 129323555) is 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one.

What is the SMILES notation for 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one?

The canonical SMILES for 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one is CC(C)c1nc(CC(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cs1.

What is the InChIKey of 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one?

The InChIKey is BXIZDWBTGCTTKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-14(2)21-23-16(13-29-21)9-19(27)25-8-6-7-17(12-25)26-20(28)10-18(11-22-26)24(5)15(3)4/h10-11,13-15,17H,6-9,12H2,1-5H3/t17-/m1/s1.

What are the key properties of 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one?

5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one has a molecular weight of 417.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129323555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).