tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C26H28N7O3S+ — CID 59222324

About tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 59222324) has the molecular formula C26H28N7O3S+ and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
• PubChem CID: 59222324
• Molecular Formula: C26H28N7O3S+
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.20
• IUPAC Name: tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=[N+](c2ccccc2NC(=O)c2csc(-n3nc(N)c4ccccc43)n2)CC1
• InChI: InChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)21-11-7-5-9-18(21)28-23(34)19-16-37-24(29-19)33-20-10-6-4-8-17(20)22(27)30-33/h4-12,16H,13-15H2,1-3H3,(H2-,27,28,30,34)/p+1
• InChIKey: DIXOXRRZECPVRR-UHFFFAOYSA-O
• XLogP: 4.28
• TPSA: 118.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?

The IUPAC name of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 59222324) is tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is CC(C)(C)OC(=O)N1CC=[N+](c2ccccc2NC(=O)c2csc(-n3nc(N)c4ccccc43)n2)CC1.

What is the InChIKey of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?

The InChIKey is DIXOXRRZECPVRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)21-11-7-5-9-18(21)28-23(34)19-16-37-24(29-19)33-20-10-6-4-8-17(20)22(27)30-33/h4-12,16H,13-15H2,1-3H3,(H2-,27,28,30,34)/p+1.

What are the key properties of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?

tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 59222324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).