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

C21H25N9O3S2 — CID 58976089

IUPAC4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2ccc(OCCN3CCNCC3)cc2s1
InChIInChI=1S/C21H25N9O3S2/c22-19-27-20(25-14-1-4-16(5-2-14)35(23,31)32)28-30(19)21-26-17-6-3-15(13-18(17)34-21)33-12-11-29-9-7-24-8-10-29/h1-6,13,24H,7-12H2,(H2,23,31,32)(H3,22,25,27,28)
InChIKeyAQXJGLLHJICCDA-UHFFFAOYSA-N
MW515.63 g/mol
LogP1.13
Rot. Bonds8

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

4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 58976089) has the molecular formula C21H25N9O3S2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID58976089
Molecular FormulaC21H25N9O3S2
Molecular Weight515.63 g/mol
Exact Mass515.15
IUPAC Name4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2ccc(OCCN3CCNCC3)cc2s1
InChIInChI=1S/C21H25N9O3S2/c22-19-27-20(25-14-1-4-16(5-2-14)35(23,31)32)28-30(19)21-26-17-6-3-15(13-18(17)34-21)33-12-11-29-9-7-24-8-10-29/h1-6,13,24H,7-12H2,(H2,23,31,32)(H3,22,25,27,28)
InChIKeyAQXJGLLHJICCDA-UHFFFAOYSA-N
XLogP1.13
TPSA166.31 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 58976089) is 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-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-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2ccc(OCCN3CCNCC3)cc2s1.
What is the InChIKey of 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is AQXJGLLHJICCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3S2/c22-19-27-20(25-14-1-4-16(5-2-14)35(23,31)32)28-30(19)21-26-17-6-3-15(13-18(17)34-21)33-12-11-29-9-7-24-8-10-29/h1-6,13,24H,7-12H2,(H2,23,31,32)(H3,22,25,27,28).
What are the key properties of 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 515.63 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-(2-piperazin-1-ylethoxy)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58976089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).