N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

C27H31F2N7O2S — CID 87493248

About N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 87493248) has the molecular formula C27H31F2N7O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 87493248
• Molecular Formula: C27H31F2N7O2S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN(C)/C(N)=N/C#N)c1ccccc1)C(C)C
• InChI: InChI=1S/C27H31F2N7O2S/c1-17(2)23(33-18(3)37)25(38)36-27(19-9-6-5-7-10-19,13-8-14-35(4)26(31)32-16-30)39-24(34-36)21-15-20(28)11-12-22(21)29/h5-7,9-12,15,17,23H,8,13-14H2,1-4H3,(H2,31,32)(H,33,37)/t23-,27?/m0/s1
• InChIKey: AZFRIHWVAZHRGA-DCCUJTHKSA-N
• XLogP: 3.72
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 87493248) is N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN(C)/C(N)=N/C#N)c1ccccc1)C(C)C.

What is the InChIKey of N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

The InChIKey is AZFRIHWVAZHRGA-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H31F2N7O2S/c1-17(2)23(33-18(3)37)25(38)36-27(19-9-6-5-7-10-19,13-8-14-35(4)26(31)32-16-30)39-24(34-36)21-15-20(28)11-12-22(21)29/h5-7,9-12,15,17,23H,8,13-14H2,1-4H3,(H2,31,32)(H,33,37)/t23-,27?/m0/s1.

What are the key properties of N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide?

N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 555.66 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[3-[(N'-cyanocarbamimidoyl)-methylamino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 87493248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).