4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride

C24H23ClN6OS — CID 89239854

IUPAC4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride
SMILESCOc1ccc(C#N)cc1Nc1nc2cc(N3CCN(c4ccncc4)CC3)ccc2s1.Cl
InChIInChI=1S/C24H22N6OS.ClH/c1-31-22-4-2-17(16-25)14-20(22)27-24-28-21-15-19(3-5-23(21)32-24)30-12-10-29(11-13-30)18-6-8-26-9-7-18;/h2-9,14-15H,10-13H2,1H3,(H,27,28);1H
InChIKeySCLUOFCSBGDUKV-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.06
Rot. Bonds5

About 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride

4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride (PubChem CID 89239854) has the molecular formula C24H23ClN6OS and a molecular weight of 479.01 g/mol. Its IUPAC name is 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride
PubChem CID89239854
Molecular FormulaC24H23ClN6OS
Molecular Weight479.01 g/mol
Exact Mass478.13
IUPAC Name4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride
SMILESCOc1ccc(C#N)cc1Nc1nc2cc(N3CCN(c4ccncc4)CC3)ccc2s1.Cl
InChIInChI=1S/C24H22N6OS.ClH/c1-31-22-4-2-17(16-25)14-20(22)27-24-28-21-15-19(3-5-23(21)32-24)30-12-10-29(11-13-30)18-6-8-26-9-7-18;/h2-9,14-15H,10-13H2,1H3,(H,27,28);1H
InChIKeySCLUOFCSBGDUKV-UHFFFAOYSA-N
XLogP5.06
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 123212667
N-(2-methoxy-5-methylphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 89255837
N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
CID 71479090
N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine
CID 71479161
4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile
CID 87944232
4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride
CID 87944484
N-(5-cyano-2-methoxyphenyl)pyridine-4-carboxamide
CID 49183025
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944171
5-methoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 43968995
N-(4-chloro-2-methoxy-5-methylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306582
6-bromo-N-(2,5-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524846
N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 78908750

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride?
The IUPAC name of 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride (CID 89239854) is 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride.
What is the SMILES notation for 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride?
The canonical SMILES for 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride is COc1ccc(C#N)cc1Nc1nc2cc(N3CCN(c4ccncc4)CC3)ccc2s1.Cl.
What is the InChIKey of 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride?
The InChIKey is SCLUOFCSBGDUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS.ClH/c1-31-22-4-2-17(16-25)14-20(22)27-24-28-21-15-19(3-5-23(21)32-24)30-12-10-29(11-13-30)18-6-8-26-9-7-18;/h2-9,14-15H,10-13H2,1H3,(H,27,28);1H.
What are the key properties of 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride?
4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride has a molecular weight of 479.01 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride is sourced from PubChem (CID 89239854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).