tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H35Cl2N5O4S — CID 153278755

About tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153278755) has the molecular formula C27H35Cl2N5O4S and a molecular weight of 596.58 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 153278755
• Molecular Formula: C27H35Cl2N5O4S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.18
• IUPAC Name: tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(C2=NS(=O)(=O)N(c3ccccc3C(C)(C)C)c3nc(Cl)c(Cl)cc32)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35Cl2N5O4S/c1-16-15-33(25(35)38-27(6,7)8)17(2)14-32(16)24-18-13-20(28)22(29)30-23(18)34(39(36,37)31-24)21-12-10-9-11-19(21)26(3,4)5/h9-13,16-17H,14-15H2,1-8H3/t16-,17+/m0/s1
• InChIKey: UBROEWMZCXNCEL-DLBZAZTESA-N
• XLogP: 6.16
• TPSA: 95.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153278755) is tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C2=NS(=O)(=O)N(c3ccccc3C(C)(C)C)c3nc(Cl)c(Cl)cc32)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is UBROEWMZCXNCEL-DLBZAZTESA-N. The full InChI is InChI=1S/C27H35Cl2N5O4S/c1-16-15-33(25(35)38-27(6,7)8)17(2)14-32(16)24-18-13-20(28)22(29)30-23(18)34(39(36,37)31-24)21-12-10-9-11-19(21)26(3,4)5/h9-13,16-17H,14-15H2,1-8H3/t16-,17+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 596.58 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153278755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).