2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C25H28FN5OS — CID 53142274

IUPAC2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NCc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C25H28FN5OS/c1-18-3-4-19(2)22(15-18)30-11-13-31(14-12-30)23-9-10-27-25(29-23)33-17-24(32)28-16-20-5-7-21(26)8-6-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,32)
InChIKeyCAIXJGVCECIGPT-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.97
Rot. Bonds7

About 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53142274) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53142274
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NCc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C25H28FN5OS/c1-18-3-4-19(2)22(15-18)30-11-13-31(14-12-30)23-9-10-27-25(29-23)33-17-24(32)28-16-20-5-7-21(26)8-6-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,32)
InChIKeyCAIXJGVCECIGPT-UHFFFAOYSA-N
XLogP3.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 53142274) is 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(C)c(N2CCN(c3ccnc(SCC(=O)NCc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CAIXJGVCECIGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-18-3-4-19(2)22(15-18)30-11-13-31(14-12-30)23-9-10-27-25(29-23)33-17-24(32)28-16-20-5-7-21(26)8-6-20/h3-10,15H,11-14,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53142274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).