3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide

C22H26N8O2S2 — CID 58976108

IUPAC3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESNc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCCC3)c2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C22H26N8O2S2/c23-20-27-21(28-30(20)22-26-18-9-2-3-10-19(18)33-22)25-16-7-6-8-17(15-16)34(31,32)24-11-14-29-12-4-1-5-13-29/h2-3,6-10,15,24H,1,4-5,11-14H2,(H3,23,25,27,28)
InChIKeyGHIBILFOSSFFBK-UHFFFAOYSA-N
MW498.64 g/mol
LogP2.97
Rot. Bonds8

About 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide

3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide (PubChem CID 58976108) has the molecular formula C22H26N8O2S2 and a molecular weight of 498.64 g/mol. Its IUPAC name is 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
PubChem CID58976108
Molecular FormulaC22H26N8O2S2
Molecular Weight498.64 g/mol
Exact Mass498.16
IUPAC Name3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESNc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCCC3)c2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C22H26N8O2S2/c23-20-27-21(28-30(20)22-26-18-9-2-3-10-19(18)33-22)25-16-7-6-8-17(15-16)34(31,32)24-11-14-29-12-4-1-5-13-29/h2-3,6-10,15,24H,1,4-5,11-14H2,(H3,23,25,27,28)
InChIKeyGHIBILFOSSFFBK-UHFFFAOYSA-N
XLogP2.97
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide (CID 58976108) is 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide is Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCCC3)c2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The InChIKey is GHIBILFOSSFFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S2/c23-20-27-21(28-30(20)22-26-18-9-2-3-10-19(18)33-22)25-16-7-6-8-17(15-16)34(31,32)24-11-14-29-12-4-1-5-13-29/h2-3,6-10,15,24H,1,4-5,11-14H2,(H3,23,25,27,28).
What are the key properties of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide has a molecular weight of 498.64 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 58976108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).