N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

C23H26N4O2S — CID 20947318

IUPACN-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C23H26N4O2S/c1-2-29-20-7-4-3-6-18(20)16-24-23(28)17-11-13-27(14-12-17)22-10-9-19(25-26-22)21-8-5-15-30-21/h3-10,15,17H,2,11-14,16H2,1H3,(H,24,28)
InChIKeyRKCBIJQFRPCDDD-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.14
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 20947318) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID20947318
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C23H26N4O2S/c1-2-29-20-7-4-3-6-18(20)16-24-23(28)17-11-13-27(14-12-17)22-10-9-19(25-26-22)21-8-5-15-30-21/h3-10,15,17H,2,11-14,16H2,1H3,(H,24,28)
InChIKeyRKCBIJQFRPCDDD-UHFFFAOYSA-N
XLogP4.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 20947318) is N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is CCOc1ccccc1CNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is RKCBIJQFRPCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-29-20-7-4-3-6-18(20)16-24-23(28)17-11-13-27(14-12-17)22-10-9-19(25-26-22)21-8-5-15-30-21/h3-10,15,17H,2,11-14,16H2,1H3,(H,24,28).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20947318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).