ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate

C19H25BrN2O5S — CID 16540015

IUPACethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C19H25BrN2O5S/c1-4-26-19(25)22-7-5-21(6-8-22)17(23)11-27-18(24)12-28-16-10-13(2)15(20)9-14(16)3/h9-10H,4-8,11-12H2,1-3H3
InChIKeyNDNIYSJQIRIAND-UHFFFAOYSA-N
MW473.39 g/mol
LogP3.00
Rot. Bonds6

About ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 16540015) has the molecular formula C19H25BrN2O5S and a molecular weight of 473.39 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID16540015
Molecular FormulaC19H25BrN2O5S
Molecular Weight473.39 g/mol
Exact Mass472.07
IUPAC Nameethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C19H25BrN2O5S/c1-4-26-19(25)22-7-5-21(6-8-22)17(23)11-27-18(24)12-28-16-10-13(2)15(20)9-14(16)3/h9-10H,4-8,11-12H2,1-3H3
InChIKeyNDNIYSJQIRIAND-UHFFFAOYSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate (CID 16540015) is ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is NDNIYSJQIRIAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O5S/c1-4-26-19(25)22-7-5-21(6-8-22)17(23)11-27-18(24)12-28-16-10-13(2)15(20)9-14(16)3/h9-10H,4-8,11-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 473.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 16540015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).