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

C21H35N3OS — CID 135989710

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one (PubChem CID 135989710) has the molecular formula C21H35N3OS and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-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-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
• PubChem CID: 135989710
• Molecular Formula: C21H35N3OS
• Molecular Weight: 377.60 g/mol
• Exact Mass: 377.25
• IUPAC Name: 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1CCC(CC2(C)S/C(=N\[C@H]3C[C@@H]4CC[C@H]3C4)NC2=O)CC1
• InChI: InChI=1S/C21H35N3OS/c1-14(2)13-24-8-6-15(7-9-24)12-21(3)19(25)23-20(26-21)22-18-11-16-4-5-17(18)10-16/h14-18H,4-13H2,1-3H3,(H,22,23,25)/t16-,17+,18+,21?/m1/s1
• InChIKey: NCIQZNWSCFHGBH-MBNMVQCRSA-N
• XLogP: 3.91
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.60
LogP ≤ 5	3.91
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-methylpropyl)piperidin-4-yl]methyl]-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-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one (CID 135989710) is 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-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-methylpropyl)piperidin-4-yl]methyl]-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-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one is CC(C)CN1CCC(CC2(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-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one?

The InChIKey is NCIQZNWSCFHGBH-MBNMVQCRSA-N. The full InChI is InChI=1S/C21H35N3OS/c1-14(2)13-24-8-6-15(7-9-24)12-21(3)19(25)23-20(26-21)22-18-11-16-4-5-17(18)10-16/h14-18H,4-13H2,1-3H3,(H,22,23,25)/t16-,17+,18+,21?/m1/s1.

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

2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 377.60 g/mol, XLogP of 3.91, 5 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-methylpropyl)piperidin-4-yl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).