ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C18H26N2O3S2 — CID 8605844

IUPACethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C18H26N2O3S2/c1-3-23-16(21)11-15-12-24-18(20-15)25-13(2)17(22)19-10-9-14-7-5-4-6-8-14/h7,12-13H,3-6,8-11H2,1-2H3,(H,19,22)/t13-/m1/s1
InChIKeyLNYFQBGRODYYPI-CYBMUJFWSA-N
MW382.55 g/mol
LogP3.74
Rot. Bonds9

About ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8605844) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8605844
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C18H26N2O3S2/c1-3-23-16(21)11-15-12-24-18(20-15)25-13(2)17(22)19-10-9-14-7-5-4-6-8-14/h7,12-13H,3-6,8-11H2,1-2H3,(H,19,22)/t13-/m1/s1
InChIKeyLNYFQBGRODYYPI-CYBMUJFWSA-N
XLogP3.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8545965
ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3964013
ethyl 2-[2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 42903180
ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455226
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 112777640
ethyl 2-[2-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455217
ethyl 2-[2-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8546300
ethyl 2-[2-[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 42903181
ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455208
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4814912
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7754265
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8605844) is ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is LNYFQBGRODYYPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-3-23-16(21)11-15-12-24-18(20-15)25-13(2)17(22)19-10-9-14-7-5-4-6-8-14/h7,12-13H,3-6,8-11H2,1-2H3,(H,19,22)/t13-/m1/s1.
What are the key properties of ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 382.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8605844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).