[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate

C25H27F2N6O5PS — CID 87493561

IUPAC[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@@H](OP(=O)(O)O)C1CC1
InChIInChI=1S/C25H27F2N6O5PS/c1-29-24(31-15-28)30-13-5-12-25(17-6-3-2-4-7-17)33(23(34)21(16-8-9-16)38-39(35,36)37)32-22(40-25)19-14-18(26)10-11-20(19)27/h2-4,6-7,10-11,14,16,21H,5,8-9,12-13H2,1H3,(H2,29,30,31)(H2,35,36,37)/t21-,25?/m0/s1
InChIKeyFFSCBCGPYUYOOR-BWDMCYIDSA-N
MW592.57 g/mol
LogP3.37
Rot. Bonds10

About [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate

[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate (PubChem CID 87493561) has the molecular formula C25H27F2N6O5PS and a molecular weight of 592.57 g/mol. Its IUPAC name is [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate
PubChem CID87493561
Molecular FormulaC25H27F2N6O5PS
Molecular Weight592.57 g/mol
Exact Mass592.15
IUPAC Name[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@@H](OP(=O)(O)O)C1CC1
InChIInChI=1S/C25H27F2N6O5PS/c1-29-24(31-15-28)30-13-5-12-25(17-6-3-2-4-7-17)33(23(34)21(16-8-9-16)38-39(35,36)37)32-22(40-25)19-14-18(26)10-11-20(19)27/h2-4,6-7,10-11,14,16,21H,5,8-9,12-13H2,1H3,(H2,29,30,31)(H2,35,36,37)/t21-,25?/m0/s1
InChIKeyFFSCBCGPYUYOOR-BWDMCYIDSA-N
XLogP3.37
TPSA159.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493732
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 90812777
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
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-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493921
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
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
1-[3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2,3-dimethylguanidine
CID 68785456

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate (CID 87493561) is [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@@H](OP(=O)(O)O)C1CC1.
What is the InChIKey of [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate?
The InChIKey is FFSCBCGPYUYOOR-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H27F2N6O5PS/c1-29-24(31-15-28)30-13-5-12-25(17-6-3-2-4-7-17)33(23(34)21(16-8-9-16)38-39(35,36)37)32-22(40-25)19-14-18(26)10-11-20(19)27/h2-4,6-7,10-11,14,16,21H,5,8-9,12-13H2,1H3,(H2,29,30,31)(H2,35,36,37)/t21-,25?/m0/s1.
What are the key properties of [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate?
[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate has a molecular weight of 592.57 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 87493561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).