4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride

C22H24ClN5O2S2 — CID 161192999

IUPAC4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride
SMILESCN(c1nc2sc(-c3ccc(-c4ccn(C)c(=O)c4)cc3O)nc2s1)C1CCNCC1.Cl
InChIInChI=1S/C22H23N5O2S2.ClH/c1-26-10-7-14(12-18(26)29)13-3-4-16(17(28)11-13)19-24-20-21(30-19)25-22(31-20)27(2)15-5-8-23-9-6-15;/h3-4,7,10-12,15,23,28H,5-6,8-9H2,1-2H3;1H
InChIKeyIEBALKNDIYFULK-UHFFFAOYSA-N
MW490.05 g/mol
LogP4.10
Rot. Bonds4

About 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride

4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride (PubChem CID 161192999) has the molecular formula C22H24ClN5O2S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride
PubChem CID161192999
Molecular FormulaC22H24ClN5O2S2
Molecular Weight490.05 g/mol
Exact Mass489.11
IUPAC Name4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride
SMILESCN(c1nc2sc(-c3ccc(-c4ccn(C)c(=O)c4)cc3O)nc2s1)C1CCNCC1.Cl
InChIInChI=1S/C22H23N5O2S2.ClH/c1-26-10-7-14(12-18(26)29)13-3-4-16(17(28)11-13)19-24-20-21(30-19)25-22(31-20)27(2)15-5-8-23-9-6-15;/h3-4,7,10-12,15,23,28H,5-6,8-9H2,1-2H3;1H
InChIKeyIEBALKNDIYFULK-UHFFFAOYSA-N
XLogP4.10
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(triazol-1-yl)pyridin-3-ol
CID 162492776
4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 155407396
2-[5-[ethyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;2-[5-[(1-ethylpiperidin-4-yl)-methylamino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol;5-imidazol-1-yl-2-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]pyridin-3-ol
CID 163772379
2-[5-[methyl-(1-methylpiperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;hydrochloride
CID 162492820
5-(5-chloro-1H-pyrazol-4-yl)-2-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]pyridin-3-ol;5-(4-methylimidazol-1-yl)-2-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]pyridin-3-ol;2-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(5-methyl-1H-pyrazol-4-yl)pyridin-3-ol
CID 163467376
4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
CID 170041142
4-[4-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 167368743
N-methyl-6-(2-methylindazol-5-yl)-N-piperidin-4-yl-[1,3]thiazolo[4,5-b]pyridin-2-amine;hydrochloride
CID 153383564
4-[4-[6-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 167369547
2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 153383284
2-[5-[methyl-(1-propylpiperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
CID 162492684
5-[2-[2-hydroxy-4-[methyl(piperidin-4-yl)amino]phenyl]pyrimidin-5-yl]-1H-pyrimidin-2-one
CID 162705890

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride?
The IUPAC name of 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride (CID 161192999) is 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride.
What is the SMILES notation for 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride?
The canonical SMILES for 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride is CN(c1nc2sc(-c3ccc(-c4ccn(C)c(=O)c4)cc3O)nc2s1)C1CCNCC1.Cl.
What is the InChIKey of 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride?
The InChIKey is IEBALKNDIYFULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2.ClH/c1-26-10-7-14(12-18(26)29)13-3-4-16(17(28)11-13)19-24-20-21(30-19)25-22(31-20)27(2)15-5-8-23-9-6-15;/h3-4,7,10-12,15,23,28H,5-6,8-9H2,1-2H3;1H.
What are the key properties of 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride?
4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride has a molecular weight of 490.05 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[5-[methyl(piperidin-4-yl)amino]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-1-methylpyridin-2-one;hydrochloride is sourced from PubChem (CID 161192999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).