[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium

C20H29FN7O4S+ — CID 143096440

About [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium

[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium (PubChem CID 143096440) has the molecular formula C20H29FN7O4S+ and a molecular weight of 482.56 g/mol. Its IUPAC name is [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium.

Molecular Properties

• Compound Name: [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium
• PubChem CID: 143096440
• Molecular Formula: C20H29FN7O4S+
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.20
• IUPAC Name: [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium
• SMILES: COC(=S)[NH2+]Cc1cn(-c2ccc(NCCNC(=O)CNC(=O)OC(C)(C)C)c(F)c2)nn1
• InChI: InChI=1S/C20H28FN7O4S/c1-20(2,3)32-18(30)24-11-17(29)23-8-7-22-16-6-5-14(9-15(16)21)28-12-13(26-27-28)10-25-19(33)31-4/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)/p+1
• InChIKey: SMGBFBZNOQCYFD-UHFFFAOYSA-O
• XLogP: 0.45
• TPSA: 136.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?

The IUPAC name of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium (CID 143096440) is [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium.

What is the SMILES notation for [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?

The canonical SMILES for [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium is COC(=S)[NH2+]Cc1cn(-c2ccc(NCCNC(=O)CNC(=O)OC(C)(C)C)c(F)c2)nn1.

What is the InChIKey of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?

The InChIKey is SMGBFBZNOQCYFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28FN7O4S/c1-20(2,3)32-18(30)24-11-17(29)23-8-7-22-16-6-5-14(9-15(16)21)28-12-13(26-27-28)10-25-19(33)31-4/h5-6,9,12,22H,7-8,10-11H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)/p+1.

What are the key properties of [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium?

[1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium has a molecular weight of 482.56 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-fluoro-4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylamino]phenyl]triazol-4-yl]methyl-methoxycarbothioylazanium is sourced from PubChem (CID 143096440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).