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

C22H37N3O2S — CID 135989445

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one (PubChem CID 135989445) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one
• PubChem CID: 135989445
• Molecular Formula: C22H37N3O2S
• Molecular Weight: 407.62 g/mol
• Exact Mass: 407.26
• IUPAC Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one
• SMILES: CN1CCC(CCOC(C)(C)C2(C)S/C(=N/[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
• InChI: InChI=1S/C22H37N3O2S/c1-21(2,27-12-9-15-7-10-25(4)11-8-15)22(3)19(26)24-20(28-22)23-18-14-16-5-6-17(18)13-16/h15-18H,5-14H2,1-4H3,(H,23,24,26)/t16-,17+,18+,22?/m1/s1
• InChIKey: GWHBOQIXDYPCNW-FHSMGZOOSA-N
• XLogP: 3.68
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one (CID 135989445) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-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-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one is CN1CCC(CCOC(C)(C)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-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one?

The InChIKey is GWHBOQIXDYPCNW-FHSMGZOOSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-21(2,27-12-9-15-7-10-25(4)11-8-15)22(3)19(26)24-20(28-22)23-18-14-16-5-6-17(18)13-16/h15-18H,5-14H2,1-4H3,(H,23,24,26)/t16-,17+,18+,22?/m1/s1.

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 407.62 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[2-[2-(1-methylpiperidin-4-yl)ethoxy]propan-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).