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

C19H21N3O2S — CID 75451615

IUPAC2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1occc1SCC(=O)N1CCN(C(C#N)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S/c1-15-18(7-12-24-15)25-14-19(23)22-10-8-21(9-11-22)17(13-20)16-5-3-2-4-6-16/h2-7,12,17H,8-11,14H2,1H3
InChIKeyMNVYAHYIQXVONA-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.09
Rot. Bonds5

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

2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 75451615) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID75451615
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1occc1SCC(=O)N1CCN(C(C#N)c2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S/c1-15-18(7-12-24-15)25-14-19(23)22-10-8-21(9-11-22)17(13-20)16-5-3-2-4-6-16/h2-7,12,17H,8-11,14H2,1H3
InChIKeyMNVYAHYIQXVONA-UHFFFAOYSA-N
XLogP3.09
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673
3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 86799289
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
1-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperidine-4-carbohydrazide
CID 107782874
2-[4-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 78825625
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-[4-[2-(3-hydroxypiperidin-1-yl)acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 56805013
(2R)-2-[4-[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 97125253
(2R)-2-[4-[2-[(3S)-3-hydroxypiperidin-1-yl]acetyl]piperazin-1-yl]-2-phenylacetonitrile
CID 95621579

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile (CID 75451615) is 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile is Cc1occc1SCC(=O)N1CCN(C(C#N)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is MNVYAHYIQXVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-15-18(7-12-24-15)25-14-19(23)22-10-8-21(9-11-22)17(13-20)16-5-3-2-4-6-16/h2-7,12,17H,8-11,14H2,1H3.
What are the key properties of 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 355.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 75451615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).