5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C22H30N6OS — CID 86727130

IUPAC5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(-n2cccn2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C22H30N6OS/c1-21(2)13-16(14-22(3,4)26-21)27(5)20-25-24-19(30-20)17-9-8-15(12-18(17)29-6)28-11-7-10-23-28/h7-12,16,26H,13-14H2,1-6H3
InChIKeyJJQIYOBEPRMVMA-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.14
Rot. Bonds5

About 5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 86727130) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID86727130
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(-n2cccn2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C22H30N6OS/c1-21(2)13-16(14-22(3,4)26-21)27(5)20-25-24-19(30-20)17-9-8-15(12-18(17)29-6)28-11-7-10-23-28/h7-12,16,26H,13-14H2,1-6H3
InChIKeyJJQIYOBEPRMVMA-UHFFFAOYSA-N
XLogP4.14
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.14
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-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 86727130) is 5-(2-methoxy-4-pyrazol-1-ylphenyl)-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-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is COc1cc(-n2cccn2)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JJQIYOBEPRMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-21(2)13-16(14-22(3,4)26-21)27(5)20-25-24-19(30-20)17-9-8-15(12-18(17)29-6)28-11-7-10-23-28/h7-12,16,26H,13-14H2,1-6H3.
What are the key properties of 5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-(2-methoxy-4-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 426.59 g/mol, XLogP of 4.14, 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-pyrazol-1-ylphenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86727130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).