4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C22H27N9O3S2 — CID 58976334

About 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 58976334) has the molecular formula C22H27N9O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 58976334
• Molecular Formula: C22H27N9O3S2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.17
• IUPAC Name: 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CN1CCN(CCOc2ccc3nc(-n4nc(Nc5ccc(S(N)(=O)=O)cc5)nc4N)sc3c2)CC1
• InChI: InChI=1S/C22H27N9O3S2/c1-29-8-10-30(11-9-29)12-13-34-16-4-7-18-19(14-16)35-22(26-18)31-20(23)27-21(28-31)25-15-2-5-17(6-3-15)36(24,32)33/h2-7,14H,8-13H2,1H3,(H2,24,32,33)(H3,23,25,27,28)
• InChIKey: IOUMPTVIKQSIKR-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 157.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 58976334) is 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CN1CCN(CCOc2ccc3nc(-n4nc(Nc5ccc(S(N)(=O)=O)cc5)nc4N)sc3c2)CC1.

What is the InChIKey of 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is IOUMPTVIKQSIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O3S2/c1-29-8-10-30(11-9-29)12-13-34-16-4-7-18-19(14-16)35-22(26-18)31-20(23)27-21(28-31)25-15-2-5-17(6-3-15)36(24,32)33/h2-7,14H,8-13H2,1H3,(H2,24,32,33)(H3,23,25,27,28).

What are the key properties of 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 529.65 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58976334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).