tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate

C30H38N4O6S — CID 22498306

About tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 22498306) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 22498306
• Molecular Formula: C30H38N4O6S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.25
• IUPAC Name: tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: C=C(C(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)C)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H38N4O6S/c1-19(2)22-11-9-10-12-25(22)41-26-14-13-21(17-23(26)34(38)39)20(3)27(35)32-15-16-33(29(37)40-30(4,5)6)24(18-32)28(36)31(7)8/h9-14,17,19,24H,3,15-16,18H2,1-2,4-8H3
• InChIKey: UAXVJOWDZGHFFO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 113.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 22498306) is tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate is C=C(C(=O)N1CCN(C(=O)OC(C)(C)C)C(C(=O)N(C)C)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is UAXVJOWDZGHFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-19(2)22-11-9-10-12-25(22)41-26-14-13-21(17-23(26)34(38)39)20(3)27(35)32-15-16-33(29(37)40-30(4,5)6)24(18-32)28(36)31(7)8/h9-14,17,19,24H,3,15-16,18H2,1-2,4-8H3.

What are the key properties of tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 582.72 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22498306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).