tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate

C25H26Cl2F2N4O5S — CID 170758276

About tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate

tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate (PubChem CID 170758276) has the molecular formula C25H26Cl2F2N4O5S and a molecular weight of 603.48 g/mol. Its IUPAC name is tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170758276
• Molecular Formula: C25H26Cl2F2N4O5S
• Molecular Weight: 603.48 g/mol
• Exact Mass: 602.10
• IUPAC Name: tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CC2(C1)CN(C(=O)c1cncs1)CC2C(=O)NNC(=O)C(F)(F)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H26Cl2F2N4O5S/c1-23(2,3)38-21(36)13-7-24(8-13)11-33(20(35)18-9-30-12-39-18)10-15(24)19(34)31-32-22(37)25(28,29)14-4-5-16(26)17(27)6-14/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,31,34)(H,32,37)
• InChIKey: MCIBXFUVWLEQBV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate (CID 170758276) is tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)C1CC2(C1)CN(C(=O)c1cncs1)CC2C(=O)NNC(=O)C(F)(F)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is MCIBXFUVWLEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F2N4O5S/c1-23(2,3)38-21(36)13-7-24(8-13)11-33(20(35)18-9-30-12-39-18)10-15(24)19(34)31-32-22(37)25(28,29)14-4-5-16(26)17(27)6-14/h4-6,9,12-13,15H,7-8,10-11H2,1-3H3,(H,31,34)(H,32,37).

What are the key properties of tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate?

tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 603.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170758276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).