(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile

C25H23N5O2S2 — CID 40852303

IUPAC(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H23N5O2S2/c26-17-22(34(31,32)23-11-6-16-33-23)24-25(28-21-10-5-4-9-20(21)27-24)30-14-12-29(13-15-30)18-19-7-2-1-3-8-19/h1-11,16,22H,12-15,18H2/t22-/m1/s1
InChIKeyGZJVDUJQNYFZGG-JOCHJYFZSA-N
MW489.63 g/mol
LogP4.05
Rot. Bonds6

About (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile

(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile (PubChem CID 40852303) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
PubChem CID40852303
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC Name(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
SMILESN#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C25H23N5O2S2/c26-17-22(34(31,32)23-11-6-16-33-23)24-25(28-21-10-5-4-9-20(21)27-24)30-14-12-29(13-15-30)18-19-7-2-1-3-8-19/h1-11,16,22H,12-15,18H2/t22-/m1/s1
InChIKeyGZJVDUJQNYFZGG-JOCHJYFZSA-N
XLogP4.05
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
CID 667182
(2R)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 7586405
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
CID 40852292
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 40852282
2-(benzenesulfonyl)-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 3735810
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2003282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile?
The IUPAC name of (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile (CID 40852303) is (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile.
What is the SMILES notation for (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile?
The canonical SMILES for (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile is N#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile?
The InChIKey is GZJVDUJQNYFZGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c26-17-22(34(31,32)23-11-6-16-33-23)24-25(28-21-10-5-4-9-20(21)27-24)30-14-12-29(13-15-30)18-19-7-2-1-3-8-19/h1-11,16,22H,12-15,18H2/t22-/m1/s1.
What are the key properties of (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile?
(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile has a molecular weight of 489.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile is sourced from PubChem (CID 40852303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).