S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

C21H37N3O3S — CID 59923464

IUPACS-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC1CCCCC1)C(=O)N[C@@H](C)C(=O)N1CCCCC1
InChIInChI=1S/C21H37N3O3S/c1-17(20(26)23-12-7-4-8-13-23)22-21(27)24(15-16-28-18(2)25)14-11-19-9-5-3-6-10-19/h17,19H,3-16H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyFLOVCVBLTDPXKP-KRWDZBQOSA-N
MW411.61 g/mol
LogP3.65
Rot. Bonds8

About S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 59923464) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID59923464
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC NameS-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC1CCCCC1)C(=O)N[C@@H](C)C(=O)N1CCCCC1
InChIInChI=1S/C21H37N3O3S/c1-17(20(26)23-12-7-4-8-13-23)22-21(27)24(15-16-28-18(2)25)14-11-19-9-5-3-6-10-19/h17,19H,3-16H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyFLOVCVBLTDPXKP-KRWDZBQOSA-N
XLogP3.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate with MolForge

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Related Compounds

2-(carbamoylamino)-N-(cyclohexylmethyl)-4-methylsulfanylbutanamide
CID 2998764
4-methyl-N-[1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 16187658
N-propan-2-yl-2-(1-thia-4-azaspiro[5.5]undecan-4-yl)acetamide
CID 72103318
N-[1-(4,4-difluorocyclohexyl)ethyl]-2-thiomorpholin-4-ylpropanamide
CID 166241223
N-(1-cyclohexyl-2,2-difluoroethyl)-2-thiomorpholin-4-ylpropanamide
CID 166245621
N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(methylthio)propanamide
CID 45241164
N-[2-[(2-cyclohexylacetyl)amino]ethyl]thiomorpholine-4-carboxamide
CID 53606752
1-(2-Cyclohexylethyl)-1-[2-(methylthio) ethyl]-3-[2-(1-piperidyl)-ethyl]urea
CID 9820044
1-[2-(Acetylthio) ethyl]-1-(2-cyclohexylethyl)-3-[2-(1-piperidyl) ethyl] urea
CID 9821409
S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 9912968
S-[2-[2-cyclohexylethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 9953556
1-[(2S)-2-[3-[2-(Acetylthio)ethyl]-3-(2-cyclohexylethyl)ureido]propionyl]-4-methylpiperazine
CID 9954224

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (CID 59923464) is S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCC1CCCCC1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.
What is the InChIKey of S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is FLOVCVBLTDPXKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-17(20(26)23-12-7-4-8-13-23)22-21(27)24(15-16-28-18(2)25)14-11-19-9-5-3-6-10-19/h17,19H,3-16H2,1-2H3,(H,22,27)/t17-/m0/s1.
What are the key properties of S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 411.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 59923464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).