6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C16H16N4OS — CID 94961266

IUPAC6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCOc1cccc(-c2nn3c(C#N)c(C(C)(C)C)nc3s2)c1
InChIInChI=1S/C16H16N4OS/c1-16(2,3)13-12(9-17)20-15(18-13)22-14(19-20)10-6-5-7-11(8-10)21-4/h5-8H,1-4H3
InChIKeyBGRHJYYKSDTDRJ-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.64
Rot. Bonds2

About 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 94961266) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID94961266
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCOc1cccc(-c2nn3c(C#N)c(C(C)(C)C)nc3s2)c1
InChIInChI=1S/C16H16N4OS/c1-16(2,3)13-12(9-17)20-15(18-13)22-14(19-20)10-6-5-7-11(8-10)21-4/h5-8H,1-4H3
InChIKeyBGRHJYYKSDTDRJ-UHFFFAOYSA-N
XLogP3.64
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 82219724
[4-tert-butyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methanamine
CID 82439181
[2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 94961529
2-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 90359967
2-tert-butyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198272
2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-6-carboxylic acid
CID 98018913
5-(3-methoxyphenyl)thiophene-2-carbonitrile
CID 82078599
2-[2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 28808717
2-bromo-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 43159277
6-(3-methoxyphenyl)-3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10501346
2-(4-chlorophenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219272
6-(furan-2-yl)-2-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219401

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 94961266) is 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is COc1cccc(-c2nn3c(C#N)c(C(C)(C)C)nc3s2)c1.
What is the InChIKey of 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is BGRHJYYKSDTDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-16(2,3)13-12(9-17)20-15(18-13)22-14(19-20)10-6-5-7-11(8-10)21-4/h5-8H,1-4H3.
What are the key properties of 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 312.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 94961266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).