2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one

C20H31N3O2S — CID 135989671

About 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one (PubChem CID 135989671) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
• PubChem CID: 135989671
• Molecular Formula: C20H31N3O2S
• Molecular Weight: 377.55 g/mol
• Exact Mass: 377.21
• IUPAC Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
• SMILES: CC(C)C(=O)N1CCC(C2(C)S/C(=N/[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
• InChI: InChI=1S/C20H31N3O2S/c1-12(2)17(24)23-8-6-15(7-9-23)20(3)18(25)22-19(26-20)21-16-11-13-4-5-14(16)10-13/h12-16H,4-11H2,1-3H3,(H,21,22,25)/t13-,14+,16+,20?/m1/s1
• InChIKey: JMFXFHMYIUGLCR-KXTUMNQBSA-N
• XLogP: 3.05
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one (CID 135989671) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one is CC(C)C(=O)N1CCC(C2(C)S/C(=N/[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1.

What is the InChIKey of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one?

The InChIKey is JMFXFHMYIUGLCR-KXTUMNQBSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-12(2)17(24)23-8-6-15(7-9-23)20(3)18(25)22-19(26-20)21-16-11-13-4-5-14(16)10-13/h12-16H,4-11H2,1-3H3,(H,21,22,25)/t13-,14+,16+,20?/m1/s1.

What are the key properties of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one?

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 377.55 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).