4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

C15H26N2O3S — CID 82906683

IUPAC4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCCN(C(=O)CN1CCSCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C15H26N2O3S/c1-2-17(12-6-4-3-5-7-12)14(18)10-16-8-9-21-11-13(16)15(19)20/h12-13H,2-11H2,1H3,(H,19,20)
InChIKeyYYXFIWCQJGBABU-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.67
Rot. Bonds5

About 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82906683) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82906683
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESCCN(C(=O)CN1CCSCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C15H26N2O3S/c1-2-17(12-6-4-3-5-7-12)14(18)10-16-8-9-21-11-13(16)15(19)20/h12-13H,2-11H2,1H3,(H,19,20)
InChIKeyYYXFIWCQJGBABU-UHFFFAOYSA-N
XLogP1.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[cyclohexyl(ethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61189978
N-cyclohexyl-N-ethyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942251
1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441021
4-[2-(dimethylamino)ethyl]thiomorpholine-3-carboxylic acid
CID 82905755
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64564533
N-cyclohexyl-N-ethyl-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102788933
N-cyclohexyl-N-ethyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 60689929
2-[2-(aminomethyl)-4-methylpiperidin-1-yl]-N-cyclohexyl-N-ethylacetamide
CID 103441903
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906097
N-cyclopentyl-N-ethyl-2-piperazin-1-ylacetamide
CID 43541539
2-(3-aminopyrrolidin-1-yl)-N-cyclohexyl-N-ethylacetamide;hydrochloride
CID 119917689
3-[cyclopentyl(ethyl)carbamoyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 63782142

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82906683) is 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is CCN(C(=O)CN1CCSCC1C(=O)O)C1CCCCC1.
What is the InChIKey of 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YYXFIWCQJGBABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-2-17(12-6-4-3-5-7-12)14(18)10-16-8-9-21-11-13(16)15(19)20/h12-13H,2-11H2,1H3,(H,19,20).
What are the key properties of 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 314.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).