3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile

C20H27N5OS — CID 90282488

IUPAC3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C20H27N5OS/c1-19(2)10-14(11-20(3,4)24-19)25(5)18-23-22-17(27-18)15-8-7-13(12-21)9-16(15)26-6/h7-9,14,24H,10-11H2,1-6H3
InChIKeyPKNYTKKATHHZAK-UHFFFAOYSA-N
MW385.54 g/mol
LogP3.83
Rot. Bonds4

About 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile

3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 90282488) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID90282488
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCOc1cc(C#N)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1
InChIInChI=1S/C20H27N5OS/c1-19(2)10-14(11-20(3,4)24-19)25(5)18-23-22-17(27-18)15-8-7-13(12-21)9-16(15)26-6/h7-9,14,24H,10-11H2,1-6H3
InChIKeyPKNYTKKATHHZAK-UHFFFAOYSA-N
XLogP3.83
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,4''-Bipiperidin-1''-yl)-5-(3-methoxyphenyl)-1,3,4-thiadiazole
CID 53318961
2-(1,4''-Bipiperidin-1''-yl)-5-(2-methoxyphenyl)-1,3,4-thiadiazole
CID 53323112
4-[3-Methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one
CID 90282424
1-Methyl-4-[4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethoxy)phenyl]pyridin-2-one
CID 90282435
3-Methoxy-5-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 53323110
2-(3-Fluoro-5-methoxyphenyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 53325777
3-Hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 164620972
2-(2,5-Dimethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazole
CID 118728531
2-(2,5-Dimethoxyphenyl)-5-piperidin-1-yl-1,3,4-thiadiazole
CID 118728536
2-(4-Benzyl-1-piperidyl)-5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazole
CID 118728537
2-(2,5-Dimethoxyphenyl)-5-piperazin-1-yl-1,3,4-thiadiazole
CID 118728538
1-[5-(6-Methoxynaphthalen-2-yl)-1,3,4-thiadiazol-2-yl]-4-methylpiperidin-4-amine
CID 177371145

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile (CID 90282488) is 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile is COc1cc(C#N)ccc1-c1nnc(N(C)C2CC(C)(C)NC(C)(C)C2)s1.
What is the InChIKey of 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is PKNYTKKATHHZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-19(2)10-14(11-20(3,4)24-19)25(5)18-23-22-17(27-18)15-8-7-13(12-21)9-16(15)26-6/h7-9,14,24H,10-11H2,1-6H3.
What are the key properties of 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile?
3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 385.54 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 90282488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).