methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate

C24H24ClN5O3S — CID 50838463

IUPACmethyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24ClN5O3S/c1-33-24(32)19-15-17(25)7-8-20(19)28-21(31)16-34-23-22(26-9-10-27-23)30-13-11-29(12-14-30)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,28,31)
InChIKeyILYUEQLZRQXVNB-UHFFFAOYSA-N
MW498.01 g/mol
LogP3.97
Rot. Bonds7

About methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate

methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 50838463) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID50838463
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC Namemethyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24ClN5O3S/c1-33-24(32)19-15-17(25)7-8-20(19)28-21(31)16-34-23-22(26-9-10-27-23)30-13-11-29(12-14-30)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,28,31)
InChIKeyILYUEQLZRQXVNB-UHFFFAOYSA-N
XLogP3.97
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetyl]amino]benzoate
CID 46393668
N-(3-methylsulfanylphenyl)-2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetamide
CID 46393605
N-(5-chloro-2-methoxyphenyl)-2-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 50838395
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174564
N-(2,4-dimethoxyphenyl)-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919448
N-(2-ethoxyphenyl)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393657
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530313
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
N-(2,4-dimethylphenyl)-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanylacetamide
CID 46393573
2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 46393622
2-[2-(4-chloro-2-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 51039954
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate (CID 50838463) is methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ILYUEQLZRQXVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-33-24(32)19-15-17(25)7-8-20(19)28-21(31)16-34-23-22(26-9-10-27-23)30-13-11-29(12-14-30)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,28,31).
What are the key properties of methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 498.01 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 50838463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).