ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate

C17H23N3O4S — CID 46481619

IUPACethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1CC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H23N3O4S/c1-2-24-16(22)14-12-25-9-8-20(14)11-15(21)19-17(23)18-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,18,19,21,23)
InChIKeyCJBZXVSAMZQADI-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.99
Rot. Bonds6

About ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate

ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate (PubChem CID 46481619) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
PubChem CID46481619
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1CC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H23N3O4S/c1-2-24-16(22)14-12-25-9-8-20(14)11-15(21)19-17(23)18-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,18,19,21,23)
InChIKeyCJBZXVSAMZQADI-UHFFFAOYSA-N
XLogP0.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 56804335
ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate
CID 38796944
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
N-(benzylcarbamoyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 25398053
4-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906165
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081
ethyl (2S,4S)-3-(benzylcarbamothioyl)-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 28698001
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate (CID 46481619) is ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1CC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate?
The InChIKey is CJBZXVSAMZQADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-2-24-16(22)14-12-25-9-8-20(14)11-15(21)19-17(23)18-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,18,19,21,23).
What are the key properties of ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate?
ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 46481619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).