O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate

C18H25F2N7O4S — CID 143096377

About O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 143096377) has the molecular formula C18H25F2N7O4S and a molecular weight of 473.51 g/mol. Its IUPAC name is O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
• PubChem CID: 143096377
• Molecular Formula: C18H25F2N7O4S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.17
• IUPAC Name: O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
• SMILES: COC(=S)NCc1cn(-c2cc(F)c(NCCNC(=O)CNC[C@@H](O)CO)c(F)c2)nn1
• InChI: InChI=1S/C18H25F2N7O4S/c1-31-18(32)24-6-11-9-27(26-25-11)12-4-14(19)17(15(20)5-12)23-3-2-22-16(30)8-21-7-13(29)10-28/h4-5,9,13,21,23,28-29H,2-3,6-8,10H2,1H3,(H,22,30)(H,24,32)/t13-/m1/s1
• InChIKey: JJRRHUYOGVMPLW-CYBMUJFWSA-N
• XLogP: -0.96
• TPSA: 145.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?

The IUPAC name of O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 143096377) is O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate.

What is the SMILES notation for O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?

The canonical SMILES for O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2cc(F)c(NCCNC(=O)CNC[C@@H](O)CO)c(F)c2)nn1.

What is the InChIKey of O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?

The InChIKey is JJRRHUYOGVMPLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25F2N7O4S/c1-31-18(32)24-6-11-9-27(26-25-11)12-4-14(19)17(15(20)5-12)23-3-2-22-16(30)8-21-7-13(29)10-28/h4-5,9,13,21,23,28-29H,2-3,6-8,10H2,1H3,(H,22,30)(H,24,32)/t13-/m1/s1.

What are the key properties of O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?

O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 473.51 g/mol, XLogP of -0.96, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[[1-[4-[2-[[2-[[(2R)-2,3-dihydroxypropyl]amino]acetyl]amino]ethylamino]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 143096377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).