S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

C23H34N4O4S2 — CID 59923465

IUPACS-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)N[C@@H](CSC(C)=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C23H34N4O4S2/c1-18(28)32-16-15-27(10-9-20-7-5-4-6-8-20)23(31)24-21(17-33-19(2)29)22(30)26-13-11-25(3)12-14-26/h4-8,21H,9-17H2,1-3H3,(H,24,31)/t21-/m0/s1
InChIKeyQAOFKPKBTBRMOR-NRFANRHFSA-N
MW494.68 g/mol
LogP1.94
Rot. Bonds10

About S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (PubChem CID 59923465) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
PubChem CID59923465
Molecular FormulaC23H34N4O4S2
Molecular Weight494.68 g/mol
Exact Mass494.20
IUPAC NameS-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)N[C@@H](CSC(C)=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C23H34N4O4S2/c1-18(28)32-16-15-27(10-9-20-7-5-4-6-8-20)23(31)24-21(17-33-19(2)29)22(30)26-13-11-25(3)12-14-26/h4-8,21H,9-17H2,1-3H3,(H,24,31)/t21-/m0/s1
InChIKeyQAOFKPKBTBRMOR-NRFANRHFSA-N
XLogP1.94
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722809
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722865
methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
CID 22723297
1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
CID 22722862
S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740
S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 59923439
tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
CID 22723384
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
CID 22722879
S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
CID 150791820

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (CID 59923465) is S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCc1ccccc1)C(=O)N[C@@H](CSC(C)=O)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The InChIKey is QAOFKPKBTBRMOR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-18(28)32-16-15-27(10-9-20-7-5-4-6-8-20)23(31)24-21(17-33-19(2)29)22(30)26-13-11-25(3)12-14-26/h4-8,21H,9-17H2,1-3H3,(H,24,31)/t21-/m0/s1.
What are the key properties of S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate has a molecular weight of 494.68 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 59923465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).