N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide

C23H23F2N5O2S — CID 87491998

IUPACN-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
SMILESC/C(=N\CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O)NC#N
InChIInChI=1S/C23H23F2N5O2S/c1-15(31)22(32)30-23(17-7-4-3-5-8-17,11-6-12-27-16(2)28-14-26)33-21(29-30)19-13-18(24)9-10-20(19)25/h3-5,7-10,13,15,31H,6,11-12H2,1-2H3,(H,27,28)/t15-,23?/m0/s1
InChIKeyRVVWTIJRGKXHNH-NGMICRHFSA-N
MW471.53 g/mol
LogP3.70
Rot. Bonds7

About N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide

N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide (PubChem CID 87491998) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
PubChem CID87491998
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC NameN-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide
SMILESC/C(=N\CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O)NC#N
InChIInChI=1S/C23H23F2N5O2S/c1-15(31)22(32)30-23(17-7-4-3-5-8-17,11-6-12-27-16(2)28-14-26)33-21(29-30)19-13-18(24)9-10-20(19)25/h3-5,7-10,13,15,31H,6,11-12H2,1-2H3,(H,27,28)/t15-,23?/m0/s1
InChIKeyRVVWTIJRGKXHNH-NGMICRHFSA-N
XLogP3.70
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
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'}, {'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-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 24888217
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87492836
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 90812777
2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
CID 59193001
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3,3-dimethylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493594
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493732
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87494882
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
1-[5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-hydroxypropan-1-one
CID 67214883

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide?
The IUPAC name of N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide (CID 87491998) is N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide.
What is the SMILES notation for N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide?
The canonical SMILES for N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide is C/C(=N\CCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O)NC#N.
What is the InChIKey of N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide?
The InChIKey is RVVWTIJRGKXHNH-NGMICRHFSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-15(31)22(32)30-23(17-7-4-3-5-8-17,11-6-12-27-16(2)28-14-26)33-21(29-30)19-13-18(24)9-10-20(19)25/h3-5,7-10,13,15,31H,6,11-12H2,1-2H3,(H,27,28)/t15-,23?/m0/s1.
What are the key properties of N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide?
N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide has a molecular weight of 471.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-hydroxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]ethanimidamide is sourced from PubChem (CID 87491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).