S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate

C24H38N4O3S — CID 150791820

IUPACS-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
SMILESCC(=O)SC(CN(CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1)C(C)C
InChIInChI=1S/C24H38N4O3S/c1-18(2)22(32-20(4)29)17-28(12-11-21-9-7-6-8-10-21)24(31)25-19(3)23(30)27-15-13-26(5)14-16-27/h6-10,18-19,22H,11-17H2,1-5H3,(H,25,31)/t19-,22?/m0/s1
InChIKeyKEAAFKFQBMOZBO-YDNXMHBPSA-N
MW462.66 g/mol
LogP2.71
Rot. Bonds9

About S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate

S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate (PubChem CID 150791820) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
PubChem CID150791820
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC NameS-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate
SMILESCC(=O)SC(CN(CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1)C(C)C
InChIInChI=1S/C24H38N4O3S/c1-18(2)22(32-20(4)29)17-28(12-11-21-9-7-6-8-10-21)24(31)25-19(3)23(30)27-15-13-26(5)14-16-27/h6-10,18-19,22H,11-17H2,1-5H3,(H,25,31)/t19-,22?/m0/s1
InChIKeyKEAAFKFQBMOZBO-YDNXMHBPSA-N
XLogP2.71
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.71
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-[[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
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-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
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3-phenylpropanamide
CID 110348001
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea
CID 110348074
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423

Frequently Asked Questions

What is the IUPAC name of S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate?
The IUPAC name of S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate (CID 150791820) is S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate.
What is the SMILES notation for S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate?
The canonical SMILES for S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate is CC(=O)SC(CN(CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1)C(C)C.
What is the InChIKey of S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate?
The InChIKey is KEAAFKFQBMOZBO-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H38N4O3S/c1-18(2)22(32-20(4)29)17-28(12-11-21-9-7-6-8-10-21)24(31)25-19(3)23(30)27-15-13-26(5)14-16-27/h6-10,18-19,22H,11-17H2,1-5H3,(H,25,31)/t19-,22?/m0/s1.
What are the key properties of S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate?
S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate has a molecular weight of 462.66 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-methyl-1-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]butan-2-yl] ethanethioate is sourced from PubChem (CID 150791820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).