2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine

C23H26F2N6S2 — CID 162492582

IUPAC2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
SMILESCN(c1nc2sc(-c3cc(F)c(-c4cn[nH]c4)c(F)c3)nc2s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H26F2N6S2/c1-22(2)8-14(9-23(3,4)30-22)31(5)21-29-20-19(33-21)28-18(32-20)12-6-15(24)17(16(25)7-12)13-10-26-27-11-13/h6-7,10-11,14,30H,8-9H2,1-5H3,(H,26,27)
InChIKeySMJQYGGAJSDQMD-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.83
Rot. Bonds4

About 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine

2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine (PubChem CID 162492582) has the molecular formula C23H26F2N6S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
PubChem CID162492582
Molecular FormulaC23H26F2N6S2
Molecular Weight488.63 g/mol
Exact Mass488.16
IUPAC Name2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine
SMILESCN(c1nc2sc(-c3cc(F)c(-c4cn[nH]c4)c(F)c3)nc2s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H26F2N6S2/c1-22(2)8-14(9-23(3,4)30-22)31(5)21-29-20-19(33-21)28-18(32-20)12-6-15(24)17(16(25)7-12)13-10-26-27-11-13/h6-7,10-11,14,30H,8-9H2,1-5H3,(H,26,27)
InChIKeySMJQYGGAJSDQMD-UHFFFAOYSA-N
XLogP5.83
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?
The IUPAC name of 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine (CID 162492582) is 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine.
What is the SMILES notation for 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?
The canonical SMILES for 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine is CN(c1nc2sc(-c3cc(F)c(-c4cn[nH]c4)c(F)c3)nc2s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?
The InChIKey is SMJQYGGAJSDQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6S2/c1-22(2)8-14(9-23(3,4)30-22)31(5)21-29-20-19(33-21)28-18(32-20)12-6-15(24)17(16(25)7-12)13-10-26-27-11-13/h6-7,10-11,14,30H,8-9H2,1-5H3,(H,26,27).
What are the key properties of 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine?
2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine has a molecular weight of 488.63 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-amine is sourced from PubChem (CID 162492582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).