2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile

C20H21N3OS — CID 78774161

IUPAC2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
SMILESCCN1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C20H21N3OS/c1-2-22-11-13-23(14-12-22)20(24)17-8-4-6-10-19(17)25-18-9-5-3-7-16(18)15-21/h3-10H,2,11-14H2,1H3
InChIKeyGITNKAWLTOEBDH-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile

2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile (PubChem CID 78774161) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
PubChem CID78774161
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
SMILESCCN1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIInChI=1S/C20H21N3OS/c1-2-22-11-13-23(14-12-22)20(24)17-8-4-6-10-19(17)25-18-9-5-3-7-16(18)15-21/h3-10H,2,11-14H2,1H3
InChIKeyGITNKAWLTOEBDH-UHFFFAOYSA-N
XLogP3.49
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33216942
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
1-[2-(2-cyanophenyl)sulfanylbenzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779541
2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 37129585
2-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]sulfanylbenzonitrile
CID 1313475
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 55918529
N-[(2S)-butan-2-yl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 93241968
2-(4-ethylpiperazine-1-carbonyl)-1-phenylpyrrole-3-carbonitrile
CID 42749062
2-[[2-(4-ethylpiperazine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168544630
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile (CID 78774161) is 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile is CCN1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile?
The InChIKey is GITNKAWLTOEBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-2-22-11-13-23(14-12-22)20(24)17-8-4-6-10-19(17)25-18-9-5-3-7-16(18)15-21/h3-10H,2,11-14H2,1H3.
What are the key properties of 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile?
2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile has a molecular weight of 351.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 78774161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).