2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C16H16N4O2S — CID 82219337

IUPAC2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCOc1ccccc1OCc1nn2c(C#N)c(C(C)C)nc2s1
InChIInChI=1S/C16H16N4O2S/c1-10(2)15-11(8-17)20-16(18-15)23-14(19-20)9-22-13-7-5-4-6-12(13)21-3/h4-7,10H,9H2,1-3H3
InChIKeyPVVFRVZRGIOGJU-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.37
Rot. Bonds5

About 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 82219337) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID82219337
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCOc1ccccc1OCc1nn2c(C#N)c(C(C)C)nc2s1
InChIInChI=1S/C16H16N4O2S/c1-10(2)15-11(8-17)20-16(18-15)23-14(19-20)9-22-13-7-5-4-6-12(13)21-3/h4-7,10H,9H2,1-3H3
InChIKeyPVVFRVZRGIOGJU-UHFFFAOYSA-N
XLogP3.37
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961314
2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219342
2-benzyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219326
2-(methoxymethyl)-6-pyridin-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219445
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163895
4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82429101
4-tert-butyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82438760
4-[[6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 45493547
6-(4-ethylphenyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219042
3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663268
6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897427

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 82219337) is 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is COc1ccccc1OCc1nn2c(C#N)c(C(C)C)nc2s1.
What is the InChIKey of 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is PVVFRVZRGIOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10(2)15-11(8-17)20-16(18-15)23-14(19-20)9-22-13-7-5-4-6-12(13)21-3/h4-7,10H,9H2,1-3H3.
What are the key properties of 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 328.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 82219337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).