1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid

C22H27NO4S — CID 5471077

IUPAC1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1
InChIInChI=1S/C18H23NS.C4H4O4/c1-6-12-19(13-7-1)18(10-4-5-11-18)17-14-15-8-2-3-9-16(15)20-17;5-3(6)1-2-4(7)8/h2-3,8-9,14H,1,4-7,10-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNHMDEELDYWHEEQ-WLHGVMLRSA-N
MW401.53 g/mol
LogP4.87
Rot. Bonds4

About 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid

1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid (PubChem CID 5471077) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid
PubChem CID5471077
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1
InChIInChI=1S/C18H23NS.C4H4O4/c1-6-12-19(13-7-1)18(10-4-5-11-18)17-14-15-8-2-3-9-16(15)20-17;5-3(6)1-2-4(7)8/h2-3,8-9,14H,1,4-7,10-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNHMDEELDYWHEEQ-WLHGVMLRSA-N
XLogP4.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thionaphthene, 2-[1-(1-piperidyl)cyclopentyl]-
CID 398418
US10087191, Example 6
CID 124148421
US10087191, Example 5
CID 124148528
Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-fluorophenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446145
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
1-(1-benzothiophen-2-yl)-N-methylcyclohexan-1-amine;(E)-but-2-enedioic acid
CID 5471068
1-(1-benzothiophen-2-yl)-N,N-dimethylcyclohexan-1-amine;(E)-but-2-enedioic acid
CID 5471069
2-amino-N-[1-(1-benzothiophen-2-yl)cyclohexyl]acetamide;(E)-but-2-enedioic acid
CID 5471073
1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine Maleate
CID 10251290
Benocyclidine fumarate
CID 137699608
1-[1-(1-benzothiophen-2-yl)cyclohexyl]azepane;(E)-but-2-enedioic acid
CID 5471070
1-[1-(1-benzothiophen-2-yl)cycloheptyl]pyrrolidine;(E)-but-2-enedioic acid
CID 5471071

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid (CID 5471077) is 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid?
The InChIKey is NHMDEELDYWHEEQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H23NS.C4H4O4/c1-6-12-19(13-7-1)18(10-4-5-11-18)17-14-15-8-2-3-9-16(15)20-17;5-3(6)1-2-4(7)8/h2-3,8-9,14H,1,4-7,10-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid?
1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid has a molecular weight of 401.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)cyclopentyl]piperidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 5471077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).