1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

C24H25FN4O2S — CID 50743640

IUPAC1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)c1
InChIInChI=1S/C24H25FN4O2S/c1-31-20-6-2-4-17(14-20)16-26-24(30)18-10-12-29(13-11-18)22-8-9-23(28-27-22)32-21-7-3-5-19(25)15-21/h2-9,14-15,18H,10-13,16H2,1H3,(H,26,30)
InChIKeyIQOQXNTZGKEOCS-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.31
Rot. Bonds7

About 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide

1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 50743640) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID50743640
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)c1
InChIInChI=1S/C24H25FN4O2S/c1-31-20-6-2-4-17(14-20)16-26-24(30)18-10-12-29(13-11-18)22-8-9-23(28-27-22)32-21-7-3-5-19(25)15-21/h2-9,14-15,18H,10-13,16H2,1H3,(H,26,30)
InChIKeyIQOQXNTZGKEOCS-UHFFFAOYSA-N
XLogP4.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 50743640) is 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)c1.
What is the InChIKey of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is IQOQXNTZGKEOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-31-20-6-2-4-17(14-20)16-26-24(30)18-10-12-29(13-11-18)22-8-9-23(28-27-22)32-21-7-3-5-19(25)15-21/h2-9,14-15,18H,10-13,16H2,1H3,(H,26,30).
What are the key properties of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 50743640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).