1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid

C19H26BrNO4S — CID 51057215

IUPAC1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid
SMILESBrc1ccc(C2(N3CCCCC3)CCCCC2)s1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22BrNS.C4H4O4/c16-14-8-7-13(18-14)15(9-3-1-4-10-15)17-11-5-2-6-12-17;5-3(6)1-2-4(7)8/h7-8H,1-6,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVYSJGEQGUHRSKP-BTJKTKAUSA-N
MW444.39 g/mol
LogP4.87
Rot. Bonds4

About 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid

1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid (PubChem CID 51057215) has the molecular formula C19H26BrNO4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid
PubChem CID51057215
Molecular FormulaC19H26BrNO4S
Molecular Weight444.39 g/mol
Exact Mass443.08
IUPAC Name1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid
SMILESBrc1ccc(C2(N3CCCCC3)CCCCC2)s1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H22BrNS.C4H4O4/c16-14-8-7-13(18-14)15(9-3-1-4-10-15)17-11-5-2-6-12-17;5-3(6)1-2-4(7)8/h7-8H,1-6,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVYSJGEQGUHRSKP-BTJKTKAUSA-N
XLogP4.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid (CID 51057215) is 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid is Brc1ccc(C2(N3CCCCC3)CCCCC2)s1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid?
The InChIKey is VYSJGEQGUHRSKP-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H22BrNS.C4H4O4/c16-14-8-7-13(18-14)15(9-3-1-4-10-15)17-11-5-2-6-12-17;5-3(6)1-2-4(7)8/h7-8H,1-6,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid?
1-[1-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid has a molecular weight of 444.39 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-(5-bromothiophen-2-yl)cyclohexyl]piperidine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 51057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).