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

C22H29FN6OS — CID 86727158

IUPAC5-[2-fluoro-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)cc(F)c1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C22H29FN6OS/c1-21(2)9-15(10-22(3,4)28-21)29(5)20-27-26-19(31-20)18-16(23)7-13(8-17(18)30-6)14-11-24-25-12-14/h7-8,11-12,15,28H,9-10H2,1-6H3,(H,24,25)
InChIKeyUUCKAIQWJKJJRP-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.49
Rot. Bonds5

About 5-[2-fluoro-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-fluoro-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 86727158) has the molecular formula C22H29FN6OS and a molecular weight of 444.58 g/mol. Its IUPAC name is 5-[2-fluoro-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-fluoro-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 CID86727158
Molecular FormulaC22H29FN6OS
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name5-[2-fluoro-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)cc(F)c1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C22H29FN6OS/c1-21(2)9-15(10-22(3,4)28-21)29(5)20-27-26-19(31-20)18-16(23)7-13(8-17(18)30-6)14-11-24-25-12-14/h7-8,11-12,15,28H,9-10H2,1-6H3,(H,24,25)
InChIKeyUUCKAIQWJKJJRP-UHFFFAOYSA-N
XLogP4.49
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-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-fluoro-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 86727158) is 5-[2-fluoro-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-fluoro-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-fluoro-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)cc(F)c1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 5-[2-fluoro-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 UUCKAIQWJKJJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6OS/c1-21(2)9-15(10-22(3,4)28-21)29(5)20-27-26-19(31-20)18-16(23)7-13(8-17(18)30-6)14-11-24-25-12-14/h7-8,11-12,15,28H,9-10H2,1-6H3,(H,24,25).
What are the key properties of 5-[2-fluoro-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-fluoro-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 444.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-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 86727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).