3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol

C21H27FN6OS — CID 136611482

IUPAC3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2c(O)cc(-c3cn[nH]c3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H27FN6OS/c1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13-10-23-24-11-13/h6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24)
InChIKeyFYWAFGDIOONTHJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.19
Rot. Bonds4

About 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol

3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 136611482) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID136611482
Molecular FormulaC21H27FN6OS
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2c(O)cc(-c3cn[nH]c3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H27FN6OS/c1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13-10-23-24-11-13/h6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24)
InChIKeyFYWAFGDIOONTHJ-UHFFFAOYSA-N
XLogP4.19
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 136611482) is 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1nnc(-c2c(O)cc(-c3cn[nH]c3)cc2F)s1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FYWAFGDIOONTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13-10-23-24-11-13/h6-7,10-11,14,27,29H,8-9H2,1-5H3,(H,23,24).
What are the key properties of 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 430.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 136611482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).