5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride

C21H17Cl2N5S — CID 153383082

IUPAC5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride
SMILESCl.Cn1cc2cc(-c3cc(Cl)c4nc(C5=CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H16ClN5S.ClH/c1-27-11-16-7-13(6-15(10-23)19(16)26-27)14-8-17(22)20-18(9-14)28-21(25-20)12-2-4-24-5-3-12;/h2,6-9,11,24H,3-5H2,1H3;1H
InChIKeyPVZJSRBCJUENCN-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.17
Rot. Bonds2

About 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride

5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride (PubChem CID 153383082) has the molecular formula C21H17Cl2N5S and a molecular weight of 442.38 g/mol. Its IUPAC name is 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride
PubChem CID153383082
Molecular FormulaC21H17Cl2N5S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride
SMILESCl.Cn1cc2cc(-c3cc(Cl)c4nc(C5=CCNCC5)sc4c3)cc(C#N)c2n1
InChIInChI=1S/C21H16ClN5S.ClH/c1-27-11-16-7-13(6-15(10-23)19(16)26-27)14-8-17(22)20-18(9-14)28-21(25-20)12-2-4-24-5-3-12;/h2,6-9,11,24H,3-5H2,1H3;1H
InChIKeyPVZJSRBCJUENCN-UHFFFAOYSA-N
XLogP5.17
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-fluoro-7-(1,2,3,6-tetrahydropyridin-4-yl)cinnolin-3-yl]-2-methylindazole-7-carbonitrile;hydrochloride
CID 146585473
2-methyl-5-(2-piperidin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)indazole-7-carbonitrile;hydrochloride
CID 153383267
5-(7-fluoro-2-piperidin-4-ylindazol-5-yl)-2-methylindazole-7-carbonitrile
CID 168902318
5-(8-fluoro-2-piperidin-4-ylimidazo[1,2-a]pyridin-6-yl)-2-methylindazole-7-carbonitrile
CID 170593538
5-(8-fluoro-2-piperidin-4-ylquinazolin-6-yl)-2-methylindazole-7-carbonitrile
CID 137357468
6-(2,7-dimethylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine;2-(2-methylindazol-5-yl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-[1,3]thiazolo[4,5-b]pyridine;N-methyl-6-(2-methylindazol-5-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 158459718
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153383108
2-(2,7-dimethylpyrazolo[3,4-c]pyridin-5-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 137374031
2-propan-2-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzonitrile;hydrochloride
CID 67006265
6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
CID 153383029
2-methyl-5-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]indazole-7-carbonitrile
CID 151104199
2-(2,7-dimethylpyrazolo[4,3-b]pyridin-5-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 137373864

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride?
The IUPAC name of 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride (CID 153383082) is 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride?
The canonical SMILES for 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride is Cl.Cn1cc2cc(-c3cc(Cl)c4nc(C5=CCNCC5)sc4c3)cc(C#N)c2n1.
What is the InChIKey of 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride?
The InChIKey is PVZJSRBCJUENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5S.ClH/c1-27-11-16-7-13(6-15(10-23)19(16)26-27)14-8-17(22)20-18(9-14)28-21(25-20)12-2-4-24-5-3-12;/h2,6-9,11,24H,3-5H2,1H3;1H.
What are the key properties of 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride?
5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride has a molecular weight of 442.38 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazol-6-yl]-2-methylindazole-7-carbonitrile;hydrochloride is sourced from PubChem (CID 153383082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).