6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride

C21H23ClN4S — CID 153383029

IUPAC6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
SMILESCc1cc(-c2ccc3nc(C4CCNCC4)sc3c2)cc2cn(C)nc12.Cl
InChIInChI=1S/C21H22N4S.ClH/c1-13-9-16(10-17-12-25(2)24-20(13)17)15-3-4-18-19(11-15)26-21(23-18)14-5-7-22-8-6-14;/h3-4,9-12,14,22H,5-8H2,1-2H3;1H
InChIKeyDYFSMGAVHMTXSJ-UHFFFAOYSA-N
MW398.96 g/mol
LogP5.05
Rot. Bonds2

About 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride

6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride (PubChem CID 153383029) has the molecular formula C21H23ClN4S and a molecular weight of 398.96 g/mol. Its IUPAC name is 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
PubChem CID153383029
Molecular FormulaC21H23ClN4S
Molecular Weight398.96 g/mol
Exact Mass398.13
IUPAC Name6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
SMILESCc1cc(-c2ccc3nc(C4CCNCC4)sc3c2)cc2cn(C)nc12.Cl
InChIInChI=1S/C21H22N4S.ClH/c1-13-9-16(10-17-12-25(2)24-20(13)17)15-3-4-18-19(11-15)26-21(23-18)14-5-7-22-8-6-14;/h3-4,9-12,14,22H,5-8H2,1-2H3;1H
InChIKeyDYFSMGAVHMTXSJ-UHFFFAOYSA-N
XLogP5.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride (CID 153383029) is 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride is Cc1cc(-c2ccc3nc(C4CCNCC4)sc3c2)cc2cn(C)nc12.Cl.
What is the InChIKey of 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
The InChIKey is DYFSMGAVHMTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S.ClH/c1-13-9-16(10-17-12-25(2)24-20(13)17)15-3-4-18-19(11-15)26-21(23-18)14-5-7-22-8-6-14;/h3-4,9-12,14,22H,5-8H2,1-2H3;1H.
What are the key properties of 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride?
6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride has a molecular weight of 398.96 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 153383029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).