2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile

C20H16N6OS — CID 168609131

IUPAC2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H16N6OS/c21-12-15(13-22)18(14-23)24-16-3-5-17(6-4-16)25-7-9-26(10-8-25)20(27)19-2-1-11-28-19/h1-6,11,24H,7-10H2
InChIKeyGVLDTOKSUDEAKL-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609131) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609131
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H16N6OS/c21-12-15(13-22)18(14-23)24-16-3-5-17(6-4-16)25-7-9-26(10-8-25)20(27)19-2-1-11-28-19/h1-6,11,24H,7-10H2
InChIKeyGVLDTOKSUDEAKL-UHFFFAOYSA-N
XLogP2.95
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
2-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 169354491
2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 3988636
3-(4-chlorophenyl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 3484854
N-(4-morpholin-4-ylphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511231
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2977035
2-(3-methylphenoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 3371367
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile (CID 168609131) is 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is GVLDTOKSUDEAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c21-12-15(13-22)18(14-23)24-16-3-5-17(6-4-16)25-7-9-26(10-8-25)20(27)19-2-1-11-28-19/h1-6,11,24H,7-10H2.
What are the key properties of 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 388.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).