3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid

C28H37N3O5S2 — CID 173285807

IUPAC3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid
SMILESO=C(O)C=CC(=O)O.O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2
InChIInChI=1S/C24H33N3OS2.C4H4O4/c28-23-24(10-4-1-5-11-24)30-19-27(23)13-7-6-12-25-14-16-26(17-15-25)21-18-29-22-9-3-2-8-20(21)22;5-3(6)1-2-4(7)8/h2-3,8-9,18H,1,4-7,10-17,19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyOOBDEXVZFWSJQR-UHFFFAOYSA-N
MW559.75 g/mol
LogP4.75
Rot. Bonds8

About 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid

3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid (PubChem CID 173285807) has the molecular formula C28H37N3O5S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid.

Molecular Properties

Compound Name3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid
PubChem CID173285807
Molecular FormulaC28H37N3O5S2
Molecular Weight559.75 g/mol
Exact Mass559.22
IUPAC Name3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid
SMILESO=C(O)C=CC(=O)O.O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2
InChIInChI=1S/C24H33N3OS2.C4H4O4/c28-23-24(10-4-1-5-11-24)30-19-27(23)13-7-6-12-25-14-16-26(17-15-25)21-18-29-22-9-3-2-8-20(21)22;5-3(6)1-2-4(7)8/h2-3,8-9,18H,1,4-7,10-17,19H2;1-2H,(H,5,6)(H,7,8)
InChIKeyOOBDEXVZFWSJQR-UHFFFAOYSA-N
XLogP4.75
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 10692544
2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
CID 67836671
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
CID 68996894
(2Z)-4-methylpenta-2,4-dienoic acid;4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanenitrile
CID 142164267
3-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 13320443
N-cyclohexyl-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
CID 58817663
(E)-but-2-enedioic acid;N-[3-[4-[2-(1-methoxypropyl)phenyl]piperazin-1-yl]propyl]-2,2-diphenylacetamide
CID 162332739
1-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-N-ethyl-6-oxopyridine-3-carboxamide
CID 90811641
but-2-enedioic acid;5-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 67755556

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
The IUPAC name of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid (CID 173285807) is 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid.
What is the SMILES notation for 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
The canonical SMILES for 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid is O=C(O)C=CC(=O)O.O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCCC2.
What is the InChIKey of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
The InChIKey is OOBDEXVZFWSJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS2.C4H4O4/c28-23-24(10-4-1-5-11-24)30-19-27(23)13-7-6-12-25-14-16-26(17-15-25)21-18-29-22-9-3-2-8-20(21)22;5-3(6)1-2-4(7)8/h2-3,8-9,18H,1,4-7,10-17,19H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid?
3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid has a molecular weight of 559.75 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid is sourced from PubChem (CID 173285807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).