6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride

C24H30ClN5S — CID 156757732

IUPAC6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride
SMILESCc1cc(-c2cc3sc(N)nc3c(C)c2C2CC(C)NC(C)C2)cc2cn(C)nc12.Cl
InChIInChI=1S/C24H29N5S.ClH/c1-12-6-16(9-18-11-29(5)28-22(12)18)19-10-20-23(27-24(25)30-20)15(4)21(19)17-7-13(2)26-14(3)8-17;/h6,9-11,13-14,17,26H,7-8H2,1-5H3,(H2,25,27);1H
InChIKeyYAVDFEBNPDJGGS-UHFFFAOYSA-N
MW456.06 g/mol
LogP5.71
Rot. Bonds2

About 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride

6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 156757732) has the molecular formula C24H30ClN5S and a molecular weight of 456.06 g/mol. Its IUPAC name is 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID156757732
Molecular FormulaC24H30ClN5S
Molecular Weight456.06 g/mol
Exact Mass455.19
IUPAC Name6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride
SMILESCc1cc(-c2cc3sc(N)nc3c(C)c2C2CC(C)NC(C)C2)cc2cn(C)nc12.Cl
InChIInChI=1S/C24H29N5S.ClH/c1-12-6-16(9-18-11-29(5)28-22(12)18)19-10-20-23(27-24(25)30-20)15(4)21(19)17-7-13(2)26-14(3)8-17;/h6,9-11,13-14,17,26H,7-8H2,1-5H3,(H2,25,27);1H
InChIKeyYAVDFEBNPDJGGS-UHFFFAOYSA-N
XLogP5.71
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride (CID 156757732) is 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride is Cc1cc(-c2cc3sc(N)nc3c(C)c2C2CC(C)NC(C)C2)cc2cn(C)nc12.Cl.
What is the InChIKey of 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is YAVDFEBNPDJGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5S.ClH/c1-12-6-16(9-18-11-29(5)28-22(12)18)19-10-20-23(27-24(25)30-20)15(4)21(19)17-7-13(2)26-14(3)8-17;/h6,9-11,13-14,17,26H,7-8H2,1-5H3,(H2,25,27);1H.
What are the key properties of 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride?
6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 456.06 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-dimethylindazol-5-yl)-5-(2,6-dimethylpiperidin-4-yl)-4-methyl-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 156757732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).