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

C24H26N4O2S — CID 66885968

IUPAC3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CCC1=Cc1cccc(OCCc2ccsc2)c1
InChIInChI=1S/C24H26N4O2S/c1-18-16-28(24(29)26-23-6-3-10-25-27-23)11-7-21(18)14-20-4-2-5-22(15-20)30-12-8-19-9-13-31-17-19/h2-6,9-10,13-15,17-18H,7-8,11-12,16H2,1H3,(H,26,27,29)
InChIKeyRBHRRDOVEPGEBY-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.12
Rot. Bonds6

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

3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66885968) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66885968
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CCC1=Cc1cccc(OCCc2ccsc2)c1
InChIInChI=1S/C24H26N4O2S/c1-18-16-28(24(29)26-23-6-3-10-25-27-23)11-7-21(18)14-20-4-2-5-22(15-20)30-12-8-19-9-13-31-17-19/h2-6,9-10,13-15,17-18H,7-8,11-12,16H2,1H3,(H,26,27,29)
InChIKeyRBHRRDOVEPGEBY-UHFFFAOYSA-N
XLogP5.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66885968) is 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide is CC1CN(C(=O)Nc2cccnn2)CCC1=Cc1cccc(OCCc2ccsc2)c1.
What is the InChIKey of 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is RBHRRDOVEPGEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-18-16-28(24(29)26-23-6-3-10-25-27-23)11-7-21(18)14-20-4-2-5-22(15-20)30-12-8-19-9-13-31-17-19/h2-6,9-10,13-15,17-18H,7-8,11-12,16H2,1H3,(H,26,27,29).
What are the key properties of 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide?
3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66885968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).