4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide

C23H28F2N8O2S2 — CID 178025244

About 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 178025244) has the molecular formula C23H28F2N8O2S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 178025244
• Molecular Formula: C23H28F2N8O2S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.17
• IUPAC Name: 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCN(c2cc(SNC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c(=O)c23)CC1
• InChI: InChI=1S/C23H28F2N8O2S2/c1-23(5-6-23)29-37-13-11-14-16(15(12-13)32-7-9-33(10-8-32)22(35)30(2)3)21(34)31(4)28-17(14)19-26-27-20(36-19)18(24)25/h11-12,18,29H,5-10H2,1-4H3
• InChIKey: KYAJSDKGQJZAJY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 178025244) is 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(c2cc(SNC3(C)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c(=O)c23)CC1.

What is the InChIKey of 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide?

The InChIKey is KYAJSDKGQJZAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O2S2/c1-23(5-6-23)29-37-13-11-14-16(15(12-13)32-7-9-33(10-8-32)22(35)30(2)3)21(34)31(4)28-17(14)19-26-27-20(36-19)18(24)25/h11-12,18,29H,5-10H2,1-4H3.

What are the key properties of 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide?

4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-7-[(1-methylcyclopropyl)amino]sulfanyl-4-oxophthalazin-5-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 178025244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).