2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C23H24FN5OS — CID 50843502

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H24FN5OS/c1-17-2-6-19(7-3-17)26-22(30)16-31-23-25-11-10-21(27-23)29-14-12-28(13-15-29)20-8-4-18(24)5-9-20/h2-11H,12-16H2,1H3,(H,26,30)
InChIKeyKKRMINDBFJIJSW-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 50843502) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID50843502
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H24FN5OS/c1-17-2-6-19(7-3-17)26-22(30)16-31-23-25-11-10-21(27-23)29-14-12-28(13-15-29)20-8-4-18(24)5-9-20/h2-11H,12-16H2,1H3,(H,26,30)
InChIKeyKKRMINDBFJIJSW-UHFFFAOYSA-N
XLogP3.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843633
N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 50843517
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142274
ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 53142149
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50843738
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 42754123
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 19583117

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 50843502) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is KKRMINDBFJIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-17-2-6-19(7-3-17)26-22(30)16-31-23-25-11-10-21(27-23)29-14-12-28(13-15-29)20-8-4-18(24)5-9-20/h2-11H,12-16H2,1H3,(H,26,30).
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 437.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 50843502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).