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

C21H20F2N4O2S — CID 86639129

IUPAC2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNC#N)c1ccccc1
InChIInChI=1S/C21H20F2N4O2S/c1-14(29-2)20(28)27-21(10-11-25-13-24,15-6-4-3-5-7-15)30-19(26-27)17-12-16(22)8-9-18(17)23/h3-9,12,14,25H,10-11H2,1-2H3/t14-,21?/m0/s1
InChIKeyDEAUSWKKUBGCRZ-YXWRBFHGSA-N
MW430.48 g/mol
LogP3.55
Rot. Bonds7

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

2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide (PubChem CID 86639129) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide.

Molecular Properties

Compound Name2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
PubChem CID86639129
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNC#N)c1ccccc1
InChIInChI=1S/C21H20F2N4O2S/c1-14(29-2)20(28)27-21(10-11-25-13-24,15-6-4-3-5-7-15)30-19(26-27)17-12-16(22)8-9-18(17)23/h3-9,12,14,25H,10-11H2,1-2H3/t14-,21?/m0/s1
InChIKeyDEAUSWKKUBGCRZ-YXWRBFHGSA-N
XLogP3.55
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
(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
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
(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
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
(2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 68545660
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493921
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-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
CID 89253393

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide?
The IUPAC name of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide (CID 86639129) is 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide.
What is the SMILES notation for 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide?
The canonical SMILES for 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide is CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNC#N)c1ccccc1.
What is the InChIKey of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide?
The InChIKey is DEAUSWKKUBGCRZ-YXWRBFHGSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-14(29-2)20(28)27-21(10-11-25-13-24,15-6-4-3-5-7-15)30-19(26-27)17-12-16(22)8-9-18(17)23/h3-9,12,14,25H,10-11H2,1-2H3/t14-,21?/m0/s1.
What are the key properties of 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide?
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide has a molecular weight of 430.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide is sourced from PubChem (CID 86639129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).