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

C19H19ClN2O3S — CID 110346797

IUPAC1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1)c1cccs1
InChIInChI=1S/C19H19ClN2O3S/c20-15-5-2-1-4-14(15)19(25)22-11-9-21(10-12-22)18(24)8-7-16(23)17-6-3-13-26-17/h1-6,13H,7-12H2
InChIKeyDBDYTIZGRCJXER-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.35
Rot. Bonds5

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

1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 110346797) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID110346797
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1)c1cccs1
InChIInChI=1S/C19H19ClN2O3S/c20-15-5-2-1-4-14(15)19(25)22-11-9-21(10-12-22)18(24)8-7-16(23)17-6-3-13-26-17/h1-6,13H,7-12H2
InChIKeyDBDYTIZGRCJXER-UHFFFAOYSA-N
XLogP3.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

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
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
(2,3-dichlorophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 18115100
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78780092
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 110346797) is 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)c2ccccc2Cl)CC1)c1cccs1.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is DBDYTIZGRCJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-15-5-2-1-4-14(15)19(25)22-11-9-21(10-12-22)18(24)8-7-16(23)17-6-3-13-26-17/h1-6,13H,7-12H2.
What are the key properties of 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 390.89 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 110346797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).