S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

C27H36N4O3S — CID 22722809

IUPACS-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H36N4O3S/c1-22(32)35-20-19-31(14-13-23-9-5-3-6-10-23)27(34)28-25(21-24-11-7-4-8-12-24)26(33)30-17-15-29(2)16-18-30/h3-12,25H,13-21H2,1-2H3,(H,28,34)
InChIKeyPCVJAEMFGCBUBG-UHFFFAOYSA-N
MW496.68 g/mol
LogP2.91
Rot. Bonds10

About S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (PubChem CID 22722809) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
PubChem CID22722809
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameS-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H36N4O3S/c1-22(32)35-20-19-31(14-13-23-9-5-3-6-10-23)27(34)28-25(21-24-11-7-4-8-12-24)26(33)30-17-15-29(2)16-18-30/h3-12,25H,13-21H2,1-2H3,(H,28,34)
InChIKeyPCVJAEMFGCBUBG-UHFFFAOYSA-N
XLogP2.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 52.91
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

S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
CID 22723297
S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740
tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
CID 22723384
S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722865
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-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 59923439
S-[2-[[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723347
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
CID 22722879

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (CID 22722809) is S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The InChIKey is PCVJAEMFGCBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-22(32)35-20-19-31(14-13-23-9-5-3-6-10-23)27(34)28-25(21-24-11-7-4-8-12-24)26(33)30-17-15-29(2)16-18-30/h3-12,25H,13-21H2,1-2H3,(H,28,34).
What are the key properties of S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate has a molecular weight of 496.68 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 22722809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).