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

C17H18N4OS — CID 82219342

IUPAC2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCCc1ccc(OCc2nn3c(C#N)c(C(C)C)nc3s2)cc1
InChIInChI=1S/C17H18N4OS/c1-4-12-5-7-13(8-6-12)22-10-15-20-21-14(9-18)16(11(2)3)19-17(21)23-15/h5-8,11H,4,10H2,1-3H3
InChIKeyIKVQGZNCCFZKEA-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.93
Rot. Bonds5

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

2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 82219342) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID82219342
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCCc1ccc(OCc2nn3c(C#N)c(C(C)C)nc3s2)cc1
InChIInChI=1S/C17H18N4OS/c1-4-12-5-7-13(8-6-12)22-10-15-20-21-14(9-18)16(11(2)3)19-17(21)23-15/h5-8,11H,4,10H2,1-3H3
InChIKeyIKVQGZNCCFZKEA-UHFFFAOYSA-N
XLogP3.93
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[(2-methoxyphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219337
2-benzyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219326
6-(4-ethylphenyl)-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219042
2-[(4-ethylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 82426009
6-(4-propoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219118
2-(methoxymethyl)-6-pyridin-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219445
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219003
6-(4-chlorophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219051
3-(furan-2-yl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665474
2-[(3-chlorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82434280
4-[(4-ethylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226758

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 82219342) is 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is CCc1ccc(OCc2nn3c(C#N)c(C(C)C)nc3s2)cc1.
What is the InChIKey of 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is IKVQGZNCCFZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-4-12-5-7-13(8-6-12)22-10-15-20-21-14(9-18)16(11(2)3)19-17(21)23-15/h5-8,11H,4,10H2,1-3H3.
What are the key properties of 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 326.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenoxy)methyl]-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 82219342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).