O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

C19H22FN5O4S — CID 143096401

About O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 143096401) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
• PubChem CID: 143096401
• Molecular Formula: C19H22FN5O4S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.14
• IUPAC Name: O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
• SMILES: COC(=S)NCc1cn(-c2ccc(C3=CCN(C(=O)[C@@H](O)CO)CC3)c(F)c2)nn1
• InChI: InChI=1S/C19H22FN5O4S/c1-29-19(30)21-9-13-10-25(23-22-13)14-2-3-15(16(20)8-14)12-4-6-24(7-5-12)18(28)17(27)11-26/h2-4,8,10,17,26-27H,5-7,9,11H2,1H3,(H,21,30)/t17-/m0/s1
• InChIKey: KHZRQCOLMKJEAG-KRWDZBQOSA-N
• XLogP: 0.40
• TPSA: 112.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?

The IUPAC name of O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 143096401) is O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.

What is the SMILES notation for O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?

The canonical SMILES for O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(C3=CCN(C(=O)[C@@H](O)CO)CC3)c(F)c2)nn1.

What is the InChIKey of O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?

The InChIKey is KHZRQCOLMKJEAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-29-19(30)21-9-13-10-25(23-22-13)14-2-3-15(16(20)8-14)12-4-6-24(7-5-12)18(28)17(27)11-26/h2-4,8,10,17,26-27H,5-7,9,11H2,1H3,(H,21,30)/t17-/m0/s1.

What are the key properties of O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?

O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 435.48 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 143096401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).