1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione

C19H20N2O3S — CID 9022754

IUPAC1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccccc1
InChIInChI=1S/C19H20N2O3S/c22-16(15-5-2-1-3-6-15)8-9-18(23)20-10-12-21(13-11-20)19(24)17-7-4-14-25-17/h1-7,14H,8-13H2
InChIKeyHZNWXNVVSJXUQX-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.70
Rot. Bonds5

About 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione

1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 9022754) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
PubChem CID9022754
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccccc1
InChIInChI=1S/C19H20N2O3S/c22-16(15-5-2-1-3-6-15)8-9-18(23)20-10-12-21(13-11-20)19(24)17-7-4-14-25-17/h1-7,14H,8-13H2
InChIKeyHZNWXNVVSJXUQX-UHFFFAOYSA-N
XLogP2.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
N-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]benzamide
CID 18115079
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346788
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione (CID 9022754) is 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is HZNWXNVVSJXUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-16(15-5-2-1-3-6-15)8-9-18(23)20-10-12-21(13-11-20)19(24)17-7-4-14-25-17/h1-7,14H,8-13H2.
What are the key properties of 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione?
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 356.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 9022754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).