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

C22H28F2N6OS — CID 90282364

IUPAC5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(-c2cn[nH]c2)c(F)c(F)c1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C22H28F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20-28-27-19(32-20)16-15(31-6)7-14(17(23)18(16)24)12-10-25-26-11-12/h7,10-11,13,29H,8-9H2,1-6H3,(H,25,26)
InChIKeyLKCHRHPPECYRLS-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.63
Rot. Bonds5

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

5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90282364) has the molecular formula C22H28F2N6OS and a molecular weight of 462.57 g/mol. Its IUPAC name is 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90282364
Molecular FormulaC22H28F2N6OS
Molecular Weight462.57 g/mol
Exact Mass462.20
IUPAC Name5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(-c2cn[nH]c2)c(F)c(F)c1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C22H28F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20-28-27-19(32-20)16-15(31-6)7-14(17(23)18(16)24)12-10-25-26-11-12/h7,10-11,13,29H,8-9H2,1-6H3,(H,25,26)
InChIKeyLKCHRHPPECYRLS-UHFFFAOYSA-N
XLogP4.63
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90282364) is 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is COc1cc(-c2cn[nH]c2)c(F)c(F)c1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LKCHRHPPECYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6OS/c1-21(2)8-13(9-22(3,4)29-21)30(5)20-28-27-19(32-20)16-15(31-6)7-14(17(23)18(16)24)12-10-25-26-11-12/h7,10-11,13,29H,8-9H2,1-6H3,(H,25,26).
What are the key properties of 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 462.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90282364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).