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

C23H32N6OS — CID 86727133

IUPAC5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C23H32N6OS/c1-22(2)11-17(12-23(3,4)27-22)29(6)21-26-25-20(31-21)18-9-8-15(10-19(18)30-7)16-13-24-28(5)14-16/h8-10,13-14,17,27H,11-12H2,1-7H3
InChIKeyAGWPKOGFWSGFBW-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.36
Rot. Bonds5

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

5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 86727133) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID86727133
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C23H32N6OS/c1-22(2)11-17(12-23(3,4)27-22)29(6)21-26-25-20(31-21)18-9-8-15(10-19(18)30-7)16-13-24-28(5)14-16/h8-10,13-14,17,27H,11-12H2,1-7H3
InChIKeyAGWPKOGFWSGFBW-UHFFFAOYSA-N
XLogP4.36
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-(1-methylpyrazol-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-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 86727133) is 5-[2-methoxy-4-(1-methylpyrazol-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-methoxy-4-(1-methylpyrazol-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-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is COc1cc(-c2cnn(C)c2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AGWPKOGFWSGFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-22(2)11-17(12-23(3,4)27-22)29(6)21-26-25-20(31-21)18-9-8-15(10-19(18)30-7)16-13-24-28(5)14-16/h8-10,13-14,17,27H,11-12H2,1-7H3.
What are the key properties of 5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 440.62 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86727133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).