S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

C22H33FN4O3S — CID 59923439

IUPACS-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCCc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H33FN4O3S/c1-17(21(29)26-13-11-25(3)12-14-26)24-22(30)27(15-16-31-18(2)28)10-4-5-19-6-8-20(23)9-7-19/h6-9,17H,4-5,10-16H2,1-3H3,(H,24,30)/t17-/m0/s1
InChIKeyRWDFDYFVHQCBDK-KRWDZBQOSA-N
MW452.60 g/mol
LogP2.21
Rot. Bonds9

About S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 59923439) has the molecular formula C22H33FN4O3S and a molecular weight of 452.60 g/mol. Its IUPAC name is S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID59923439
Molecular FormulaC22H33FN4O3S
Molecular Weight452.60 g/mol
Exact Mass452.23
IUPAC NameS-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCCc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H33FN4O3S/c1-17(21(29)26-13-11-25(3)12-14-26)24-22(30)27(15-16-31-18(2)28)10-4-5-19-6-8-20(23)9-7-19/h6-9,17H,4-5,10-16H2,1-3H3,(H,24,30)/t17-/m0/s1
InChIKeyRWDFDYFVHQCBDK-KRWDZBQOSA-N
XLogP2.21
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (CID 59923439) is S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCCc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is RWDFDYFVHQCBDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33FN4O3S/c1-17(21(29)26-13-11-25(3)12-14-26)24-22(30)27(15-16-31-18(2)28)10-4-5-19-6-8-20(23)9-7-19/h6-9,17H,4-5,10-16H2,1-3H3,(H,24,30)/t17-/m0/s1.
What are the key properties of S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 452.60 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(4-fluorophenyl)propyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 59923439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).