4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

C25H37N5O4S — CID 139910168

About 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide

4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (PubChem CID 139910168) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
• PubChem CID: 139910168
• Molecular Formula: C25H37N5O4S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.26
• IUPAC Name: 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)C[C@@]4(C)C5CCC4(C)CC5)CC3)OC2=O)cc1
• InChI: InChI=1S/C25H37N5O4S/c1-24-9-7-19(8-10-24)25(24,2)17-35(32,33)29-13-11-28(12-14-29)15-21-16-30(23(31)34-21)20-5-3-18(4-6-20)22(26)27/h3-6,19,21H,7-17H2,1-2H3,(H3,26,27)/t19?,21?,24?,25-/m0/s1
• InChIKey: ZBDZBJCFLQXLOV-KDHRYLAMSA-N
• XLogP: 2.46
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

The IUPAC name of 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide (CID 139910168) is 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide.

What is the SMILES notation for 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

The canonical SMILES for 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(CN3CCN(S(=O)(=O)C[C@@]4(C)C5CCC4(C)CC5)CC3)OC2=O)cc1.

What is the InChIKey of 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

The InChIKey is ZBDZBJCFLQXLOV-KDHRYLAMSA-N. The full InChI is InChI=1S/C25H37N5O4S/c1-24-9-7-19(8-10-24)25(24,2)17-35(32,33)29-13-11-28(12-14-29)15-21-16-30(23(31)34-21)20-5-3-18(4-6-20)22(26)27/h3-6,19,21H,7-17H2,1-2H3,(H3,26,27)/t19?,21?,24?,25-/m0/s1.

What are the key properties of 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide?

4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide has a molecular weight of 503.67 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-[[(7S)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methylsulfonyl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 139910168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).