5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

C22H24N6O2S — CID 38745706

IUPAC5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-n2ccnc2SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c(C)c1
InChIInChI=1S/C22H24N6O2S/c1-15-4-5-19(16(2)12-15)28-7-6-24-22(28)31-14-20(29)26-8-10-27(11-9-26)21-18(13-23)25-17(3)30-21/h4-7,12H,8-11,14H2,1-3H3
InChIKeyDCGCEESOIFSEEE-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.10
Rot. Bonds5

About 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile

5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 38745706) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID38745706
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(-n2ccnc2SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c(C)c1
InChIInChI=1S/C22H24N6O2S/c1-15-4-5-19(16(2)12-15)28-7-6-24-22(28)31-14-20(29)26-8-10-27(11-9-26)21-18(13-23)25-17(3)30-21/h4-7,12H,8-11,14H2,1-3H3
InChIKeyDCGCEESOIFSEEE-UHFFFAOYSA-N
XLogP3.10
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile (CID 38745706) is 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1ccc(-n2ccnc2SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c(C)c1.
What is the InChIKey of 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is DCGCEESOIFSEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-15-4-5-19(16(2)12-15)28-7-6-24-22(28)31-14-20(29)26-8-10-27(11-9-26)21-18(13-23)25-17(3)30-21/h4-7,12H,8-11,14H2,1-3H3.
What are the key properties of 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).