ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C17H25N3O4S2 — CID 7455226

IUPACethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)n1
InChIInChI=1S/C17H25N3O4S2/c1-3-24-14(21)9-13-10-25-17(19-13)26-11(2)15(22)20-16(23)18-12-7-5-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,18,20,22,23)/t11-/m0/s1
InChIKeyLEWWTRBDUHQTJB-NSHDSACASA-N
MW399.54 g/mol
LogP2.89
Rot. Bonds7

About ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 7455226) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID7455226
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Nameethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)n1
InChIInChI=1S/C17H25N3O4S2/c1-3-24-14(21)9-13-10-25-17(19-13)26-11(2)15(22)20-16(23)18-12-7-5-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,18,20,22,23)/t11-/m0/s1
InChIKeyLEWWTRBDUHQTJB-NSHDSACASA-N
XLogP2.89
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3964013
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
ethyl 2-[2-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 46824865
ethyl 2-[2-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8545965
N-(cyclohexylcarbamoyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4779584
(2S)-N-(cyclohexylcarbamoyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2550334
ethyl 2-[2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 42903180
ethyl 2-[2-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8546300
ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8605844
ethyl 2-[2-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455217
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 7455226) is ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)n1.
What is the InChIKey of ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is LEWWTRBDUHQTJB-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-3-24-14(21)9-13-10-25-17(19-13)26-11(2)15(22)20-16(23)18-12-7-5-4-6-8-12/h10-12H,3-9H2,1-2H3,(H2,18,20,22,23)/t11-/m0/s1.
What are the key properties of ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 399.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7455226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).