1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one

C20H25N5O2S — CID 170787756

IUPAC1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2nc3nn(-c4c(C)cc(C)cc4O)cc3s2)CC1
InChIInChI=1S/C20H25N5O2S/c1-4-17(27)24-7-5-14(6-8-24)21-20-22-19-16(28-20)11-25(23-19)18-13(3)9-12(2)10-15(18)26/h9-11,14,26H,4-8H2,1-3H3,(H,21,22,23)
InChIKeySQRUVFNETBEDMJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one

1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 170787756) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID170787756
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Nc2nc3nn(-c4c(C)cc(C)cc4O)cc3s2)CC1
InChIInChI=1S/C20H25N5O2S/c1-4-17(27)24-7-5-14(6-8-24)21-20-22-19-16(28-20)11-25(23-19)18-13(3)9-12(2)10-15(18)26/h9-11,14,26H,4-8H2,1-3H3,(H,21,22,23)
InChIKeySQRUVFNETBEDMJ-UHFFFAOYSA-N
XLogP3.62
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one (CID 170787756) is 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(Nc2nc3nn(-c4c(C)cc(C)cc4O)cc3s2)CC1.
What is the InChIKey of 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is SQRUVFNETBEDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-4-17(27)24-7-5-14(6-8-24)21-20-22-19-16(28-20)11-25(23-19)18-13(3)9-12(2)10-15(18)26/h9-11,14,26H,4-8H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one?
1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 399.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 170787756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).