methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate

C25H27N5O4S — CID 46393668

IUPACmethyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C25H27N5O4S/c1-33-21-10-6-5-9-20(21)29-13-15-30(16-14-29)23-24(27-12-11-26-23)35-17-22(31)28-19-8-4-3-7-18(19)25(32)34-2/h3-12H,13-17H2,1-2H3,(H,28,31)
InChIKeyRYLDCGNJDLIRHT-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.33
Rot. Bonds8

About methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 46393668) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID46393668
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Namemethyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C25H27N5O4S/c1-33-21-10-6-5-9-20(21)29-13-15-30(16-14-29)23-24(27-12-11-26-23)35-17-22(31)28-19-8-4-3-7-18(19)25(32)34-2/h3-12H,13-17H2,1-2H3,(H,28,31)
InChIKeyRYLDCGNJDLIRHT-UHFFFAOYSA-N
XLogP3.33
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393657
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46393694
methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate
CID 50838463
N-benzyl-N-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 95919409
N-(5-chloro-2-methoxyphenyl)-2-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 50838395
N-(2,4-dimethoxyphenyl)-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919448
N-(2,4-dimethylphenyl)-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393573
N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 1108322
N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136737
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
2-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 50836633
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50843738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate (CID 46393668) is methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is RYLDCGNJDLIRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-21-10-6-5-9-20(21)29-13-15-30(16-14-29)23-24(27-12-11-26-23)35-17-22(31)28-19-8-4-3-7-18(19)25(32)34-2/h3-12H,13-17H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 493.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46393668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).