2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

C23H25F2N7OS — CID 24888573

IUPAC2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)N(C)C
InChIInChI=1S/C23H25F2N7OS/c1-27-21(29-15-26)28-13-7-12-23(16-8-5-4-6-9-16)32(22(33)31(2)3)30-20(34-23)18-14-17(24)10-11-19(18)25/h4-6,8-11,14H,7,12-13H2,1-3H3,(H2,27,28,29)
InChIKeyLTLQYRFFUASXQU-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.64
Rot. Bonds6

About 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (PubChem CID 24888573) has the molecular formula C23H25F2N7OS and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
PubChem CID24888573
Molecular FormulaC23H25F2N7OS
Molecular Weight485.56 g/mol
Exact Mass485.18
IUPAC Name2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)N(C)C
InChIInChI=1S/C23H25F2N7OS/c1-27-21(29-15-26)28-13-7-12-23(16-8-5-4-6-9-16)32(22(33)31(2)3)30-20(34-23)18-14-17(24)10-11-19(18)25/h4-6,8-11,14H,7,12-13H2,1-3H3,(H2,27,28,29)
InChIKeyLTLQYRFFUASXQU-UHFFFAOYSA-N
XLogP3.64
TPSA96.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The IUPAC name of 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide (CID 24888573) is 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide.
What is the SMILES notation for 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The canonical SMILES for 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)N(C)C.
What is the InChIKey of 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
The InChIKey is LTLQYRFFUASXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7OS/c1-27-21(29-15-26)28-13-7-12-23(16-8-5-4-6-9-16)32(22(33)31(2)3)30-20(34-23)18-14-17(24)10-11-19(18)25/h4-6,8-11,14H,7,12-13H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide?
2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 24888573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).