tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C26H32N8O6S — CID 59225124

About tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59225124) has the molecular formula C26H32N8O6S and a molecular weight of 584.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59225124
• Molecular Formula: C26H32N8O6S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.22
• IUPAC Name: tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1ncc([N+](=O)[O-])s1
• InChI: InChI=1S/C26H32N8O6S/c1-26(2,3)40-25(37)30-19-9-7-6-8-18(19)29-22(35)20-11-10-17(14-27-20)16-33(13-12-32(4)5)24(36)31-23-28-15-21(41-23)34(38)39/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,35)(H,30,37)(H,28,31,36)
• InChIKey: KFEIIFPQZOFJDJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 171.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59225124) is tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1)C(=O)Nc1ncc([N+](=O)[O-])s1.

What is the InChIKey of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is KFEIIFPQZOFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O6S/c1-26(2,3)40-25(37)30-19-9-7-6-8-18(19)29-22(35)20-11-10-17(14-27-20)16-33(13-12-32(4)5)24(36)31-23-28-15-21(41-23)34(38)39/h6-11,14-15H,12-13,16H2,1-5H3,(H,29,35)(H,30,37)(H,28,31,36).

What are the key properties of tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 584.66 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59225124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).