2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C25H27FN4OS — CID 53142275

IUPAC2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nccc(N2CCC(Cc3ccccc3)CC2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C25H27FN4OS/c26-22-8-6-21(7-9-22)17-28-24(31)18-32-25-27-13-10-23(29-25)30-14-11-20(12-15-30)16-19-4-2-1-3-5-19/h1-10,13,20H,11-12,14-18H2,(H,28,31)
InChIKeyRTKBVAWWXFFKIB-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.48
Rot. Bonds8

About 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53142275) has the molecular formula C25H27FN4OS and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53142275
Molecular FormulaC25H27FN4OS
Molecular Weight450.58 g/mol
Exact Mass450.19
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1nccc(N2CCC(Cc3ccccc3)CC2)n1)NCc1ccc(F)cc1
InChIInChI=1S/C25H27FN4OS/c26-22-8-6-21(7-9-22)17-28-24(31)18-32-25-27-13-10-23(29-25)30-14-11-20(12-15-30)16-19-4-2-1-3-5-19/h1-10,13,20H,11-12,14-18H2,(H,28,31)
InChIKeyRTKBVAWWXFFKIB-UHFFFAOYSA-N
XLogP4.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142274
6-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 121028384
3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 110278185
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 42764026
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
6-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-amine
CID 112872484
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843583
1-(4-benzylpiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 108975819
N-benzyl-6-(4-benzylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109346670

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 53142275) is 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1nccc(N2CCC(Cc3ccccc3)CC2)n1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RTKBVAWWXFFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4OS/c26-22-8-6-21(7-9-22)17-28-24(31)18-32-25-27-13-10-23(29-25)30-14-11-20(12-15-30)16-19-4-2-1-3-5-19/h1-10,13,20H,11-12,14-18H2,(H,28,31).
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 450.58 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53142275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).