2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate

C19H20F2N3O6PS — CID 87391331

IUPAC2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
SMILESCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C19H20F2N3O6PS/c1-23(29-2)18(25)24-19(10-11-30-31(26,27)28,13-6-4-3-5-7-13)32-17(22-24)15-12-14(20)8-9-16(15)21/h3-9,12H,10-11H2,1-2H3,(H2,26,27,28)
InChIKeyOXYYENIDQIYEFM-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.64
Rot. Bonds7

About 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate

2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate (PubChem CID 87391331) has the molecular formula C19H20F2N3O6PS and a molecular weight of 487.42 g/mol. Its IUPAC name is 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
PubChem CID87391331
Molecular FormulaC19H20F2N3O6PS
Molecular Weight487.42 g/mol
Exact Mass487.08
IUPAC Name2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
SMILESCON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C19H20F2N3O6PS/c1-23(29-2)18(25)24-19(10-11-30-31(26,27)28,13-6-4-3-5-7-13)32-17(22-24)15-12-14(20)8-9-16(15)21/h3-9,12H,10-11H2,1-2H3,(H2,26,27,28)
InChIKeyOXYYENIDQIYEFM-UHFFFAOYSA-N
XLogP3.64
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
CID 87390898
(2S)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-[3-(methylideneamino)propyl]-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 139375874
(2S)-2-(3-aminopropyl)-5-(2-fluoro-5-methylphenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 131972134
(2S)-2-[3-[(6-amino-3-oxohexanoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 160693156
2-[3-[cyano(ethanimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 91423786
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
5-(2,5-difluorophenyl)-N-hydroxy-2-(3-hydroxypropyl)-2-phenyl-N-propan-2-yl-1,3,4-thiadiazole-3-carboxamide
CID 87391683
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
3-[3-(cyclopropylmethoxycarbamoyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
CID 87713661
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate (CID 87391331) is 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate is CON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCOP(=O)(O)O)c1ccccc1.
What is the InChIKey of 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate?
The InChIKey is OXYYENIDQIYEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N3O6PS/c1-23(29-2)18(25)24-19(10-11-30-31(26,27)28,13-6-4-3-5-7-13)32-17(22-24)15-12-14(20)8-9-16(15)21/h3-9,12H,10-11H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate?
2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate has a molecular weight of 487.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 87391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).