2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

C19H21N3OS — CID 110349415

IUPAC2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCc1ccc(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1C
InChIInChI=1S/C19H21N3OS/c1-14-5-6-16(12-15(14)2)19(23)22-9-7-21(8-10-22)17(13-20)18-4-3-11-24-18/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyRIVZNXJROMRTNA-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.39
Rot. Bonds3

About 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349415) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349415
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCc1ccc(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1C
InChIInChI=1S/C19H21N3OS/c1-14-5-6-16(12-15(14)2)19(23)22-9-7-21(8-10-22)17(13-20)18-4-3-11-24-18/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyRIVZNXJROMRTNA-UHFFFAOYSA-N
XLogP3.39
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349417
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)acetonitrile
CID 110350466
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349466
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]propanoic acid
CID 62317426
2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349687
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349415) is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is Cc1ccc(C(=O)N2CCN(C(C#N)c3cccs3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is RIVZNXJROMRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-5-6-16(12-15(14)2)19(23)22-9-7-21(8-10-22)17(13-20)18-4-3-11-24-18/h3-6,11-12,17H,7-10H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 339.46 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).