S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate

C12H21N3O3S — CID 24952890

IUPACS-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
SMILESCC(=O)N[C@@H](CSC(C)=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C12H21N3O3S/c1-9(16)13-11(8-19-10(2)17)12(18)15-6-4-14(3)5-7-15/h11H,4-8H2,1-3H3,(H,13,16)/t11-/m0/s1
InChIKeyMKEFOJXYRJVFRP-NSHDSACASA-N
MW287.38 g/mol
LogP-0.46
Rot. Bonds4

About S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate

S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate (PubChem CID 24952890) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
PubChem CID24952890
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC NameS-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
SMILESCC(=O)N[C@@H](CSC(C)=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C12H21N3O3S/c1-9(16)13-11(8-19-10(2)17)12(18)15-6-4-14(3)5-7-15/h11H,4-8H2,1-3H3,(H,13,16)/t11-/m0/s1
InChIKeyMKEFOJXYRJVFRP-NSHDSACASA-N
XLogP-0.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 24952547
N-[3-(4-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 3388136
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
N-[3-(4-butylphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide
CID 5167966
N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769009
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
tert-butyl N-[(2R)-1-(4-methylpiperazin-1-yl)-3-[[(2R)-3-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 167343702
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
N-[1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155056024
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769145
S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate (CID 24952890) is S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate is CC(=O)N[C@@H](CSC(C)=O)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate?
The InChIKey is MKEFOJXYRJVFRP-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-9(16)13-11(8-19-10(2)17)12(18)15-6-4-14(3)5-7-15/h11H,4-8H2,1-3H3,(H,13,16)/t11-/m0/s1.
What are the key properties of S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate?
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate has a molecular weight of 287.38 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 24952890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).