tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate

C16H28N2O4S — CID 89365124

IUPACtert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate
SMILESCC(=O)SCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4S/c1-13(19)23-12-6-5-7-14(20)17-8-10-18(11-9-17)15(21)22-16(2,3)4/h5-12H2,1-4H3
InChIKeyUQVDSWOMOSORLE-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate

tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate (PubChem CID 89365124) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate
PubChem CID89365124
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate
SMILESCC(=O)SCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4S/c1-13(19)23-12-6-5-7-14(20)17-8-10-18(11-9-17)15(21)22-16(2,3)4/h5-12H2,1-4H3
InChIKeyUQVDSWOMOSORLE-UHFFFAOYSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazine-1-carboxylate
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tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate (CID 89365124) is tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate is CC(=O)SCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate?
The InChIKey is UQVDSWOMOSORLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-13(19)23-12-6-5-7-14(20)17-8-10-18(11-9-17)15(21)22-16(2,3)4/h5-12H2,1-4H3.
What are the key properties of tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate?
tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate has a molecular weight of 344.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 89365124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).