3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile

C16H23N3O2S — CID 86799289

IUPAC3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
SMILESCc1occc1SCC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C16H23N3O2S/c1-12(2)14(10-17)18-5-7-19(8-6-18)16(20)11-22-15-4-9-21-13(15)3/h4,9,12,14H,5-8,11H2,1-3H3
InChIKeyYRMOCRDRUPVXCD-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.37
Rot. Bonds5

About 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile

3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile (PubChem CID 86799289) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
PubChem CID86799289
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
SMILESCc1occc1SCC(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C16H23N3O2S/c1-12(2)14(10-17)18-5-7-19(8-6-18)16(20)11-22-15-4-9-21-13(15)3/h4,9,12,14H,5-8,11H2,1-3H3
InChIKeyYRMOCRDRUPVXCD-UHFFFAOYSA-N
XLogP2.37
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile (CID 86799289) is 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile is Cc1occc1SCC(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
The InChIKey is YRMOCRDRUPVXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12(2)14(10-17)18-5-7-19(8-6-18)16(20)11-22-15-4-9-21-13(15)3/h4,9,12,14H,5-8,11H2,1-3H3.
What are the key properties of 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile has a molecular weight of 321.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 86799289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).