[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea

C20H20F2N6O3S — CID 173092280

IUPAC[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea
SMILES[H]/N=C(\NC(N)=O)N(C)C1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O
InChIInChI=1S/C20H20F2N6O3S/c1-11(29)17(30)28-20(12-6-4-3-5-7-12,27(2)18(23)25-19(24)31)32-16(26-28)14-10-13(21)8-9-15(14)22/h3-11,29H,1-2H3,(H4,23,24,25,31)/t11-,20?/m0/s1
InChIKeyVZAKLUPRYVSXCQ-ZOZMEPSFSA-N
MW462.48 g/mol
LogP1.93
Rot. Bonds4

About [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea

[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea (PubChem CID 173092280) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea.

Molecular Properties

Compound Name[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea
PubChem CID173092280
Molecular FormulaC20H20F2N6O3S
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC Name[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea
SMILES[H]/N=C(\NC(N)=O)N(C)C1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O
InChIInChI=1S/C20H20F2N6O3S/c1-11(29)17(30)28-20(12-6-4-3-5-7-12,27(2)18(23)25-19(24)31)32-16(26-28)14-10-13(21)8-9-15(14)22/h3-11,29H,1-2H3,(H4,23,24,25,31)/t11-,20?/m0/s1
InChIKeyVZAKLUPRYVSXCQ-ZOZMEPSFSA-N
XLogP1.93
TPSA135.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide
CID 68549476
1-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 87495403
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-2,2-diethoxyethanimidamide
CID 68976784
1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
CID 67214883
1-[5'-(2,5-difluorophenyl)spiro[1,2-dihydroindene-3,2'-1,3,4-thiadiazole]-3'-yl]-2-hydroxypropan-1-one
CID 76751949
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
CID 89253393
N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
CID 87491998
(2S)-1-[5-(2,5-difluorophenyl)-2-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244

Frequently Asked Questions

What is the IUPAC name of [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea?
The IUPAC name of [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea (CID 173092280) is [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea.
What is the SMILES notation for [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea?
The canonical SMILES for [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea is [H]/N=C(\NC(N)=O)N(C)C1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O.
What is the InChIKey of [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea?
The InChIKey is VZAKLUPRYVSXCQ-ZOZMEPSFSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c1-11(29)17(30)28-20(12-6-4-3-5-7-12,27(2)18(23)25-19(24)31)32-16(26-28)14-10-13(21)8-9-15(14)22/h3-11,29H,1-2H3,(H4,23,24,25,31)/t11-,20?/m0/s1.
What are the key properties of [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea?
[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea has a molecular weight of 462.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea is sourced from PubChem (CID 173092280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).