4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride

C21H24ClFN6S — CID 153383017

IUPAC4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCc1cn2nc(-c3cc(F)c4nc(N(C)[C@@H]5CCN[C@@H](C)C5)sc4c3)ccc2n1.Cl
InChIInChI=1S/C21H23FN6S.ClH/c1-12-8-15(6-7-23-12)27(3)21-25-20-16(22)9-14(10-18(20)29-21)17-4-5-19-24-13(2)11-28(19)26-17;/h4-5,9-12,15,23H,6-8H2,1-3H3;1H/t12-,15+;/m0./s1
InChIKeyVZNBHPVQWLSQKU-SBKWZQTDSA-N
MW446.98 g/mol
LogP4.45
Rot. Bonds3

About 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride

4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 153383017) has the molecular formula C21H24ClFN6S and a molecular weight of 446.98 g/mol. Its IUPAC name is 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID153383017
Molecular FormulaC21H24ClFN6S
Molecular Weight446.98 g/mol
Exact Mass446.15
IUPAC Name4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCc1cn2nc(-c3cc(F)c4nc(N(C)[C@@H]5CCN[C@@H](C)C5)sc4c3)ccc2n1.Cl
InChIInChI=1S/C21H23FN6S.ClH/c1-12-8-15(6-7-23-12)27(3)21-25-20-16(22)9-14(10-18(20)29-21)17-4-5-19-24-13(2)11-28(19)26-17;/h4-5,9-12,15,23H,6-8H2,1-3H3;1H/t12-,15+;/m0./s1
InChIKeyVZNBHPVQWLSQKU-SBKWZQTDSA-N
XLogP4.45
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride (CID 153383017) is 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride is Cc1cn2nc(-c3cc(F)c4nc(N(C)[C@@H]5CCN[C@@H](C)C5)sc4c3)ccc2n1.Cl.
What is the InChIKey of 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is VZNBHPVQWLSQKU-SBKWZQTDSA-N. The full InChI is InChI=1S/C21H23FN6S.ClH/c1-12-8-15(6-7-23-12)27(3)21-25-20-16(22)9-14(10-18(20)29-21)17-4-5-19-24-13(2)11-28(19)26-17;/h4-5,9-12,15,23H,6-8H2,1-3H3;1H/t12-,15+;/m0./s1.
What are the key properties of 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride?
4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-N-[(2S,4R)-2-methylpiperidin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 153383017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).