1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide

C23H24N8O2S — CID 90520440

IUPAC1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)ccc1=O)C1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C23H24N8O2S/c32-22-4-3-18(19-2-1-13-34-19)28-31(22)12-8-25-23(33)17-5-9-29(10-6-17)20-14-21(27-15-26-20)30-11-7-24-16-30/h1-4,7,11,13-17H,5-6,8-10,12H2,(H,25,33)
InChIKeyIKAXLMCBEZDEEH-UHFFFAOYSA-N
MW476.57 g/mol
LogP1.98
Rot. Bonds7

About 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide

1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 90520440) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID90520440
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Name1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCn1nc(-c2cccs2)ccc1=O)C1CCN(c2cc(-n3ccnc3)ncn2)CC1
InChIInChI=1S/C23H24N8O2S/c32-22-4-3-18(19-2-1-13-34-19)28-31(22)12-8-25-23(33)17-5-9-29(10-6-17)20-14-21(27-15-26-20)30-11-7-24-16-30/h1-4,7,11,13-17H,5-6,8-10,12H2,(H,25,33)
InChIKeyIKAXLMCBEZDEEH-UHFFFAOYSA-N
XLogP1.98
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide (CID 90520440) is 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide is O=C(NCCn1nc(-c2cccs2)ccc1=O)C1CCN(c2cc(-n3ccnc3)ncn2)CC1.
What is the InChIKey of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is IKAXLMCBEZDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c32-22-4-3-18(19-2-1-13-34-19)28-31(22)12-8-25-23(33)17-5-9-29(10-6-17)20-14-21(27-15-26-20)30-11-7-24-16-30/h1-4,7,11,13-17H,5-6,8-10,12H2,(H,25,33).
What are the key properties of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide?
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 90520440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).