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

C16H23N3O2S — CID 99630673

IUPAC(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
SMILESCc1occc1SCC(=O)N1CCN([C@H](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/t14-/m1/s1
InChIKeyYRMOCRDRUPVXCD-CQSZACIVSA-N
MW321.45 g/mol
LogP2.37
Rot. Bonds5

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

(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile (PubChem CID 99630673) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
PubChem CID99630673
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
SMILESCc1occc1SCC(=O)N1CCN([C@H](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/t14-/m1/s1
InChIKeyYRMOCRDRUPVXCD-CQSZACIVSA-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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Related Compounds

3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 86799289
2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 75451615
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073
3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
CID 86787303
1-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperidine-4-carbohydrazide
CID 107782874
2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 55733603
(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97126232
3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 56586204
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 100903636
(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile
CID 97126229

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile (CID 99630673) is (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile is Cc1occc1SCC(=O)N1CCN([C@H](C#N)C(C)C)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
The InChIKey is YRMOCRDRUPVXCD-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile?
(2S)-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 (2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 99630673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).