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

C23H26N6O2S — CID 38745930

IUPAC2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3ccccc3C(C)C)CC2)o1
InChIInChI=1S/C23H26N6O2S/c1-16(2)18-6-4-5-7-20(18)29-9-8-25-23(29)32-15-21(30)27-10-12-28(13-11-27)22-19(14-24)26-17(3)31-22/h4-9,16H,10-13,15H2,1-3H3
InChIKeyLCDXLGZWFJKEDJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.60
Rot. Bonds6

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

2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 38745930) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID38745930
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3ccccc3C(C)C)CC2)o1
InChIInChI=1S/C23H26N6O2S/c1-16(2)18-6-4-5-7-20(18)29-9-8-25-23(29)32-15-21(30)27-10-12-28(13-11-27)22-19(14-24)26-17(3)31-22/h4-9,16H,10-13,15H2,1-3H3
InChIKeyLCDXLGZWFJKEDJ-UHFFFAOYSA-N
XLogP3.60
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 38745930) is 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(C(=O)CSc3nccn3-c3ccccc3C(C)C)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is LCDXLGZWFJKEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-16(2)18-6-4-5-7-20(18)29-9-8-25-23(29)32-15-21(30)27-10-12-28(13-11-27)22-19(14-24)26-17(3)31-22/h4-9,16H,10-13,15H2,1-3H3.
What are the key properties of 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 450.57 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38745930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).