2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C26H31N5O2S — CID 50843517

IUPAC2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4c(C)cc(C)cc4C)n3)CC2)cc1
InChIInChI=1S/C26H31N5O2S/c1-18-15-19(2)25(20(3)16-18)29-24(32)17-34-26-27-10-9-23(28-26)31-13-11-30(12-14-31)21-5-7-22(33-4)8-6-21/h5-10,15-16H,11-14,17H2,1-4H3,(H,29,32)
InChIKeyYIFBJXBQCBFLCV-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 50843517) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID50843517
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4c(C)cc(C)cc4C)n3)CC2)cc1
InChIInChI=1S/C26H31N5O2S/c1-18-15-19(2)25(20(3)16-18)29-24(32)17-34-26-27-10-9-23(28-26)31-13-11-30(12-14-31)21-5-7-22(33-4)8-6-21/h5-10,15-16H,11-14,17H2,1-4H3,(H,29,32)
InChIKeyYIFBJXBQCBFLCV-UHFFFAOYSA-N
XLogP4.47
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-(2,3-dimethylphenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142106
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
N-(3-chloro-4-fluorophenyl)-2-[4-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142125
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843633
N-(2-ethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 50843694
N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
N-(2,4-dimethoxyphenyl)-2-[4-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 110278183
N-(5-chloro-2-methylphenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142242
N-tert-butyl-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142256
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 42268559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 50843517) is 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is COc1ccc(N2CCN(c3ccnc(SCC(=O)Nc4c(C)cc(C)cc4C)n3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is YIFBJXBQCBFLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-18-15-19(2)25(20(3)16-18)29-24(32)17-34-26-27-10-9-23(28-26)31-13-11-30(12-14-31)21-5-7-22(33-4)8-6-21/h5-10,15-16H,11-14,17H2,1-4H3,(H,29,32).
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 477.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 50843517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).