4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile

C19H17N3O2S — CID 9117678

IUPAC4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C19H17N3O2S/c20-14-16-5-3-15(4-6-16)7-8-18(23)21-9-11-22(12-10-21)19(24)17-2-1-13-25-17/h1-8,13H,9-12H2/b8-7+
InChIKeyDIGSWGQDHDAKQE-BQYQJAHWSA-N
MW351.43 g/mol
LogP2.62
Rot. Bonds3

About 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile

4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile (PubChem CID 9117678) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
PubChem CID9117678
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C19H17N3O2S/c20-14-16-5-3-15(4-6-16)7-8-18(23)21-9-11-22(12-10-21)19(24)17-2-1-13-25-17/h1-8,13H,9-12H2/b8-7+
InChIKeyDIGSWGQDHDAKQE-BQYQJAHWSA-N
XLogP2.62
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8587304
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022684
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 51101924
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile (CID 9117678) is 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile?
The InChIKey is DIGSWGQDHDAKQE-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17N3O2S/c20-14-16-5-3-15(4-6-16)7-8-18(23)21-9-11-22(12-10-21)19(24)17-2-1-13-25-17/h1-8,13H,9-12H2/b8-7+.
What are the key properties of 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile?
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile is sourced from PubChem (CID 9117678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).