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

C24H26F2N6O2S — CID 24888220

IUPAC1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC
InChIInChI=1S/C24H26F2N6O2S/c1-16(34-3)22(33)32-24(17-8-5-4-6-9-17,12-7-13-29-23(28-2)30-15-27)35-21(31-32)19-14-18(25)10-11-20(19)26/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H2,28,29,30)/t16-,24?/m0/s1
InChIKeyHAEKIRVGLLGSOC-FXIRQEPWSA-N
MW500.58 g/mol
LogP3.52
Rot. Bonds8

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 24888220) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
PubChem CID24888220
Molecular FormulaC24H26F2N6O2S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC
InChIInChI=1S/C24H26F2N6O2S/c1-16(34-3)22(33)32-24(17-8-5-4-6-9-17,12-7-13-29-23(28-2)30-15-27)35-21(31-32)19-14-18(25)10-11-20(19)26/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H2,28,29,30)/t16-,24?/m0/s1
InChIKeyHAEKIRVGLLGSOC-FXIRQEPWSA-N
XLogP3.52
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 24888220) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC.
What is the InChIKey of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The InChIKey is HAEKIRVGLLGSOC-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-16(34-3)22(33)32-24(17-8-5-4-6-9-17,12-7-13-29-23(28-2)30-15-27)35-21(31-32)19-14-18(25)10-11-20(19)26/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H2,28,29,30)/t16-,24?/m0/s1.
What are the key properties of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 500.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 24888220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).