ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate

C17H24N2O3S — CID 880099

IUPACethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-22-17(21)19-10-8-18(9-11-19)16(20)13-23-12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3
InChIKeyFTPSYTPYXSPPAW-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.53
Rot. Bonds5

About ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 880099) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID880099
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-22-17(21)19-10-8-18(9-11-19)16(20)13-23-12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3
InChIKeyFTPSYTPYXSPPAW-UHFFFAOYSA-N
XLogP2.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Benzylsulfanyl-acetyl)-piperazine-1-carboxylic acid ethyl ester
CID 801416
Ethyl 4-{[(4-methylbenzyl)thio]acetyl}-1-piperazinecarboxylate
CID 881555
Ethyl 4-{3-[(4-methylphenyl)sulfanyl]propanoyl}piperazine-1-carboxylate
CID 951587
Ethyl 4-{[(4-bromobenzyl)thio]acetyl}-1-piperazinecarboxylate
CID 2975677
Ethyl 4-{[(2-chlorobenzyl)sulfanyl]acetyl}-1-piperazinecarboxylate
CID 1208588
Ethyl 4-{[(4-chlorobenzyl)thio]acetyl}-1-piperazinecarboxylate
CID 1339461
4-(2-Benzylsulfanyl-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 3153434
Ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 4195724
1-[4-(3-Benzylsulfanylpropyl)piperazin-1-yl]ethanone
CID 75434924
1-{[(4-Fluorobenzyl)thio]acetyl}-4-methylpiperazine
CID 6460973
1-(4-Ethylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 30390639
4-[2-[(4-Fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde
CID 43909841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate (CID 880099) is ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is FTPSYTPYXSPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-22-17(21)19-10-8-18(9-11-19)16(20)13-23-12-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methylphenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 880099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).