[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

C28H30N4O7S2 — CID 23796596

About [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (PubChem CID 23796596) has the molecular formula C28H30N4O7S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
• PubChem CID: 23796596
• Molecular Formula: C28H30N4O7S2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.16
• IUPAC Name: [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
• SMILES: CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)C1
• InChI: InChI=1S/C28H30N4O7S2/c1-27(2)12-21-13-28(3,16-27)17-31(21)41(37,38)22-9-5-7-19(11-22)25(34)39-14-24(33)30-26-29-23(15-40-26)18-6-4-8-20(10-18)32(35)36/h4-11,15,21H,12-14,16-17H2,1-3H3,(H,29,30,33)
• InChIKey: QGGWEVGWRFXOKT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 148.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (CID 23796596) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c2)C1.

What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The InChIKey is QGGWEVGWRFXOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O7S2/c1-27(2)12-21-13-28(3,16-27)17-31(21)41(37,38)22-9-5-7-19(11-22)25(34)39-14-24(33)30-26-29-23(15-40-26)18-6-4-8-20(10-18)32(35)36/h4-11,15,21H,12-14,16-17H2,1-3H3,(H,29,30,33).

What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate has a molecular weight of 598.70 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is sourced from PubChem (CID 23796596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).