(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide

C25H28N4O3S — CID 66885462

IUPAC(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCc4ccsc4)c3)C(C)C2)cn1
InChIInChI=1S/C25H28N4O3S/c1-18-16-29(25(30)28-23-14-27-24(31-2)15-26-23)9-6-21(18)12-20-4-3-5-22(13-20)32-10-7-19-8-11-33-17-19/h3-5,8,11-15,17-18H,6-7,9-10,16H2,1-2H3,(H,26,28,30)/b21-12+
InChIKeyFPGSUZZBTSXOFN-CIAFOILYSA-N
MW464.59 g/mol
LogP5.13
Rot. Bonds7

About (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide

(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66885462) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66885462
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCc4ccsc4)c3)C(C)C2)cn1
InChIInChI=1S/C25H28N4O3S/c1-18-16-29(25(30)28-23-14-27-24(31-2)15-26-23)9-6-21(18)12-20-4-3-5-22(13-20)32-10-7-19-8-11-33-17-19/h3-5,8,11-15,17-18H,6-7,9-10,16H2,1-2H3,(H,26,28,30)/b21-12+
InChIKeyFPGSUZZBTSXOFN-CIAFOILYSA-N
XLogP5.13
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66885462) is (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide is COc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCc4ccsc4)c3)C(C)C2)cn1.
What is the InChIKey of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is FPGSUZZBTSXOFN-CIAFOILYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-16-29(25(30)28-23-14-27-24(31-2)15-26-23)9-6-21(18)12-20-4-3-5-22(13-20)32-10-7-19-8-11-33-17-19/h3-5,8,11-15,17-18H,6-7,9-10,16H2,1-2H3,(H,26,28,30)/b21-12+.
What are the key properties of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66885462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).