[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

C25H34N3O5PS — CID 168724962

About [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 168724962) has the molecular formula C25H34N3O5PS and a molecular weight of 519.60 g/mol. Its IUPAC name is [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
• PubChem CID: 168724962
• Molecular Formula: C25H34N3O5PS
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(P2(=O)CCCC2)c1
• InChI: InChI=1S/C25H34N3O5PS/c1-25(2,3)33-24(31)28-18-10-11-19(20(14-18)34(32)12-4-5-13-34)21-15-26-22(35-21)16-6-8-17(9-7-16)27-23(29)30/h10-11,14-17,27H,4-9,12-13H2,1-3H3,(H,28,31)(H,29,30)
• InChIKey: TXYBPXUWGVKLBO-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

The IUPAC name of [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (CID 168724962) is [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)O)CC3)s2)c(P2(=O)CCCC2)c1.

What is the InChIKey of [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

The InChIKey is TXYBPXUWGVKLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N3O5PS/c1-25(2,3)33-24(31)28-18-10-11-19(20(14-18)34(32)12-4-5-13-34)21-15-26-22(35-21)16-6-8-17(9-7-16)27-23(29)30/h10-11,14-17,27H,4-9,12-13H2,1-3H3,(H,28,31)(H,29,30).

What are the key properties of [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 519.60 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-oxo-1λ5-phospholan-1-yl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 168724962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).