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

C16H21BrN2O3S — CID 2975677

IUPACethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O3S/c1-2-22-16(21)19-9-7-18(8-10-19)15(20)12-23-11-13-3-5-14(17)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyBMSRHOFGAZKINE-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.98
Rot. Bonds5

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

ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 2975677) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID2975677
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Nameethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O3S/c1-2-22-16(21)19-9-7-18(8-10-19)15(20)12-23-11-13-3-5-14(17)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyBMSRHOFGAZKINE-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate (CID 2975677) is ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is BMSRHOFGAZKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-2-22-16(21)19-9-7-18(8-10-19)15(20)12-23-11-13-3-5-14(17)6-4-13/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 401.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2975677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).