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

C24H25FN4O2S — CID 50845633

IUPAC1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3cc(Sc4cccc(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-31-20-7-5-17(6-8-20)15-26-24(30)18-9-11-29(12-10-18)22-14-23(28-16-27-22)32-21-4-2-3-19(25)13-21/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,26,30)
InChIKeyFWGPTLIYCCIYHH-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.31
Rot. Bonds7

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

1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 50845633) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID50845633
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3cc(Sc4cccc(F)c4)ncn3)CC2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-31-20-7-5-17(6-8-20)15-26-24(30)18-9-11-29(12-10-18)22-14-23(28-16-27-22)32-21-4-2-3-19(25)13-21/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,26,30)
InChIKeyFWGPTLIYCCIYHH-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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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743627
1-(2-acetyl-3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341581
N-[(4-methylsulfanylphenyl)methyl]-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53062037
N-[(4-methoxyphenyl)methyl]-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 3222630
1-[6-(4-ethylphenoxy)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 53367115
1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768462
1-[6-(4-methoxyphenyl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 90519455
N-[(4-methoxyphenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 4876895
N-[(4-methoxyphenyl)methyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342162
1-(5-cyanopyrazin-2-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133485103
1-[3-(3-methoxyphenoxy)pyrazin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-4-carboxamide
CID 50834328
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 50768626

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 50845633) is 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3cc(Sc4cccc(F)c4)ncn3)CC2)cc1.
What is the InChIKey of 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is FWGPTLIYCCIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-31-20-7-5-17(6-8-20)15-26-24(30)18-9-11-29(12-10-18)22-14-23(28-16-27-22)32-21-4-2-3-19(25)13-21/h2-8,13-14,16,18H,9-12,15H2,1H3,(H,26,30).
What are the key properties of 1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-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)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 50845633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).