iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane

C27H28IN4O4PS — CID 166728305

About iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane

iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane (PubChem CID 166728305) has the molecular formula C27H28IN4O4PS and a molecular weight of 662.49 g/mol. Its IUPAC name is iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane.

Molecular Properties

• Compound Name: iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane
• PubChem CID: 166728305
• Molecular Formula: C27H28IN4O4PS
• Molecular Weight: 662.49 g/mol
• Exact Mass: 662.06
• IUPAC Name: iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane
• SMILES: CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OPI)CCC5)c4)c3)s2)CC1
• InChI: InChI=1S/C27H28IN4O4PS/c1-31-12-7-21(8-13-31)26-30-17-24(38-26)22-15-23(25(29-16-22)32(33)34)35-18-20-5-2-4-19(14-20)6-11-27(36-37-28)9-3-10-27/h2,4-5,14-17,21,37H,3,7-10,12-13,18H2,1H3
• InChIKey: YGJRGMDICSPPSD-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 90.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.49
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane?

The IUPAC name of iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane (CID 166728305) is iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane.

What is the SMILES notation for iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane?

The canonical SMILES for iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane is CN1CCC(c2ncc(-c3cnc([N+](=O)[O-])c(OCc4cccc(C#CC5(OPI)CCC5)c4)c3)s2)CC1.

What is the InChIKey of iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane?

The InChIKey is YGJRGMDICSPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN4O4PS/c1-31-12-7-21(8-13-31)26-30-17-24(38-26)22-15-23(25(29-16-22)32(33)34)35-18-20-5-2-4-19(14-20)6-11-27(36-37-28)9-3-10-27/h2,4-5,14-17,21,37H,3,7-10,12-13,18H2,1H3.

What are the key properties of iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane?

iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane has a molecular weight of 662.49 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iodo-[1-[2-[3-[[5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-nitro-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutyl]oxyphosphane is sourced from PubChem (CID 166728305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).