benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C25H34BN3O6S — CID 170813665

About benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813665) has the molecular formula C25H34BN3O6S and a molecular weight of 515.44 g/mol. Its IUPAC name is benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170813665
• Molecular Formula: C25H34BN3O6S
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.23
• IUPAC Name: benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ncc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C25H34BN3O6S/c1-23(2,3)33-22(31)29-20-27-15-19(36-20)13-18(26-34-24(4,5)25(6,7)35-26)14-28-21(30)32-16-17-11-9-8-10-12-17/h8-13,15H,14,16H2,1-7H3,(H,28,30)(H,27,29,31)
• InChIKey: BGHPUBFLUWFDGD-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813665) is benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)s1.

What is the InChIKey of benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is BGHPUBFLUWFDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BN3O6S/c1-23(2,3)33-22(31)29-20-27-15-19(36-20)13-18(26-34-24(4,5)25(6,7)35-26)14-28-21(30)32-16-17-11-9-8-10-12-17/h8-13,15H,14,16H2,1-7H3,(H,28,30)(H,27,29,31).

What are the key properties of benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 515.44 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).