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

C21H22F2N4O2S — CID 68549476

IUPAC4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide
SMILES[H]/N=C(\N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O
InChIInChI=1S/C21H22F2N4O2S/c1-13(28)20(29)27-21(11-5-8-18(24)25,14-6-3-2-4-7-14)30-19(26-27)16-12-15(22)9-10-17(16)23/h2-4,6-7,9-10,12-13,28H,5,8,11H2,1H3,(H3,24,25)/t13-,21?/m0/s1
InChIKeyPOLAPAPNLCKZNP-JRTLGTJJSA-N
MW432.50 g/mol
LogP3.54
Rot. Bonds7

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

4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide (PubChem CID 68549476) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide.

Molecular Properties

Compound Name4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide
PubChem CID68549476
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide
SMILES[H]/N=C(\N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O
InChIInChI=1S/C21H22F2N4O2S/c1-13(28)20(29)27-21(11-5-8-18(24)25,14-6-3-2-4-7-14)30-19(26-27)16-12-15(22)9-10-17(16)23/h2-4,6-7,9-10,12-13,28H,5,8,11H2,1H3,(H3,24,25)/t13-,21?/m0/s1
InChIKeyPOLAPAPNLCKZNP-JRTLGTJJSA-N
XLogP3.54
TPSA102.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
CID 87491998
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-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
CID 67214883
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
CID 59193001
1-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 87495403
(2Z)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxyiminopropan-1-one
CID 11575315
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
[N-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]-N-methylcarbamimidoyl]urea
CID 173092280

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide?
The IUPAC name of 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide (CID 68549476) is 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide.
What is the SMILES notation for 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide?
The canonical SMILES for 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide is [H]/N=C(\N)CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O.
What is the InChIKey of 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide?
The InChIKey is POLAPAPNLCKZNP-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-13(28)20(29)27-21(11-5-8-18(24)25,14-6-3-2-4-7-14)30-19(26-27)16-12-15(22)9-10-17(16)23/h2-4,6-7,9-10,12-13,28H,5,8,11H2,1H3,(H3,24,25)/t13-,21?/m0/s1.
What are the key properties of 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide?
4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide has a molecular weight of 432.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]butanimidamide is sourced from PubChem (CID 68549476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).