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

C18H23N3O5S — CID 55470357

IUPAC1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1cccs1
InChIInChI=1S/C18H23N3O5S/c22-14(15-2-1-13-27-15)3-4-16(23)19-5-7-20(8-6-19)17(24)18(25)21-9-11-26-12-10-21/h1-2,13H,3-12H2
InChIKeyKKJJBDGSLHGTOR-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.24
Rot. Bonds4

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

1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 55470357) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID55470357
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1cccs1
InChIInChI=1S/C18H23N3O5S/c22-14(15-2-1-13-27-15)3-4-16(23)19-5-7-20(8-6-19)17(24)18(25)21-9-11-26-12-10-21/h1-2,13H,3-12H2
InChIKeyKKJJBDGSLHGTOR-UHFFFAOYSA-N
XLogP0.24
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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
3-morpholin-4-yl-1-thiophen-2-ylpropan-1-one;hydrochloride
CID 3022656
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
1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795
1-[2-(4-fluorophenyl)morpholin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46579199
1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 71993259
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346788
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
4-hydroxy-1-morpholin-4-yl-4-thiophen-2-ylbutan-1-one
CID 82120337

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 55470357) is 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1cccs1.
What is the InChIKey of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is KKJJBDGSLHGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c22-14(15-2-1-13-27-15)3-4-16(23)19-5-7-20(8-6-19)17(24)18(25)21-9-11-26-12-10-21/h1-2,13H,3-12H2.
What are the key properties of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 393.47 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 55470357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).