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

C25H26F2N6OS — CID 24888737

IUPAC1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCC1
InChIInChI=1S/C25H26F2N6OS/c1-29-24(31-16-28)30-14-6-13-25(18-9-3-2-4-10-18)33(23(34)17-7-5-8-17)32-22(35-25)20-15-19(26)11-12-21(20)27/h2-4,9-12,15,17H,5-8,13-14H2,1H3,(H2,29,30,31)
InChIKeyPHAIGJLJFNDVAQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.28
Rot. Bonds7

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

1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 24888737) has the molecular formula C25H26F2N6OS and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
PubChem CID24888737
Molecular FormulaC25H26F2N6OS
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C1CCC1
InChIInChI=1S/C25H26F2N6OS/c1-29-24(31-16-28)30-14-6-13-25(18-9-3-2-4-10-18)33(23(34)17-7-5-8-17)32-22(35-25)20-15-19(26)11-12-21(20)27/h2-4,9-12,15,17H,5-8,13-14H2,1H3,(H2,29,30,31)
InChIKeyPHAIGJLJFNDVAQ-UHFFFAOYSA-N
XLogP4.28
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine with MolForge

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Related Compounds

CID 11495721
CID 11495721
CID 11496565
CID 11496565
CID 11545567
CID 11545567
CID 11567854
CID 11567854
CID 11611689
CID 11611689
CID 11612012
CID 11612012
CID 11640010
CID 11640010
CID 11655560
CID 11655560
CID 11959750
CID 11959750
CID 24888217
CID 24888217
CID 24888220
CID 24888220
CID 24888221
CID 24888221

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 24888737) is 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-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)C1CCC1.
What is the InChIKey of 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The InChIKey is PHAIGJLJFNDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6OS/c1-29-24(31-16-28)30-14-6-13-25(18-9-3-2-4-10-18)33(23(34)17-7-5-8-17)32-22(35-25)20-15-19(26)11-12-21(20)27/h2-4,9-12,15,17H,5-8,13-14H2,1H3,(H2,29,30,31).
What are the key properties of 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 496.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-[3-(cyclobutanecarbonyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 24888737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).