1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C20H22N2O4S — CID 110346788

IUPAC1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C20H22N2O4S/c1-26-17-6-3-2-5-15(17)20(25)22-12-10-21(11-13-22)19(24)9-8-16(23)18-7-4-14-27-18/h2-7,14H,8-13H2,1H3
InChIKeyWKNALIWXJRWEOP-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 110346788) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID110346788
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESCOc1ccccc1C(=O)N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C20H22N2O4S/c1-26-17-6-3-2-5-15(17)20(25)22-12-10-21(11-13-22)19(24)9-8-16(23)18-7-4-14-27-18/h2-7,14H,8-13H2,1H3
InChIKeyWKNALIWXJRWEOP-UHFFFAOYSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
[1-(2-methoxybenzoyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394347
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
4-chloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567685
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
N-[1-(2-methoxybenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 110820518
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 2088871
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 110346788) is 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is COc1ccccc1C(=O)N1CCN(C(=O)CCC(=O)c2cccs2)CC1.
What is the InChIKey of 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is WKNALIWXJRWEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-17-6-3-2-5-15(17)20(25)22-12-10-21(11-13-22)19(24)9-8-16(23)18-7-4-14-27-18/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 386.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 110346788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).