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

C22H34N4O3S — CID 22722865

IUPACS-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)N(C)C(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H34N4O3S/c1-18(21(28)25-14-12-23(3)13-15-25)24(4)22(29)26(16-17-30-19(2)27)11-10-20-8-6-5-7-9-20/h5-9,18H,10-17H2,1-4H3
InChIKeyPUPDRUCZAJYGCG-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.03
Rot. Bonds8

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

S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate (PubChem CID 22722865) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
PubChem CID22722865
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameS-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)N(C)C(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H34N4O3S/c1-18(21(28)25-14-12-23(3)13-15-25)24(4)22(29)26(16-17-30-19(2)27)11-10-20-8-6-5-7-9-20/h5-9,18H,10-17H2,1-4H3
InChIKeyPUPDRUCZAJYGCG-UHFFFAOYSA-N
XLogP2.03
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722809
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
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 59923439
S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
CID 150791820
2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]-methylamino]propanoic acid
CID 22722745
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
CID 22722862
methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
CID 22723297
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
CID 22722879
S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740

Frequently Asked Questions

What is the IUPAC name of S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate (CID 22722865) is S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCc1ccccc1)C(=O)N(C)C(C)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate?
The InChIKey is PUPDRUCZAJYGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-18(21(28)25-14-12-23(3)13-15-25)24(4)22(29)26(16-17-30-19(2)27)11-10-20-8-6-5-7-9-20/h5-9,18H,10-17H2,1-4H3.
What are the key properties of S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate?
S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate has a molecular weight of 434.61 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 22722865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).