tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate

C24H33F2N7O2S2 — CID 175623021

About tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate (PubChem CID 175623021) has the molecular formula C24H33F2N7O2S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 175623021
• Molecular Formula: C24H33F2N7O2S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.21
• IUPAC Name: tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate
• SMILES: [H]/N=C/c1c(Nc2nnc(C(F)F)s2)cc(SNC2(C)CC2)cc1N1CCN(C(=O)OC(C)(C)C)C(C)C1
• InChI: InChI=1S/C24H33F2N7O2S2/c1-14-13-32(8-9-33(14)22(34)35-23(2,3)4)18-11-15(37-31-24(5)6-7-24)10-17(16(18)12-27)28-21-30-29-20(36-21)19(25)26/h10-12,14,19,27,31H,6-9,13H2,1-5H3,(H,28,30)/b27-12+
• InChIKey: IADRIBWKHRMLIZ-KKMKTNMSSA-N
• XLogP: 5.81
• TPSA: 106.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate (CID 175623021) is tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate is [H]/N=C/c1c(Nc2nnc(C(F)F)s2)cc(SNC2(C)CC2)cc1N1CCN(C(=O)OC(C)(C)C)C(C)C1.

What is the InChIKey of tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is IADRIBWKHRMLIZ-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H33F2N7O2S2/c1-14-13-32(8-9-33(14)22(34)35-23(2,3)4)18-11-15(37-31-24(5)6-7-24)10-17(16(18)12-27)28-21-30-29-20(36-21)19(25)26/h10-12,14,19,27,31H,6-9,13H2,1-5H3,(H,28,30)/b27-12+.

What are the key properties of tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate?

tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-methanimidoyl-5-[(1-methylcyclopropyl)amino]sulfanylphenyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175623021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).