2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid

C15H20N2O3S — CID 66444586

IUPAC2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2CCSCC2CC(=O)O)c1
InChIInChI=1S/C15H20N2O3S/c1-11-3-2-4-12(7-11)16-14(18)9-17-5-6-21-10-13(17)8-15(19)20/h2-4,7,13H,5-6,8-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyKNXZLAFDXFRPNE-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444586) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444586
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2CCSCC2CC(=O)O)c1
InChIInChI=1S/C15H20N2O3S/c1-11-3-2-4-12(7-11)16-14(18)9-17-5-6-21-10-13(17)8-15(19)20/h2-4,7,13H,5-6,8-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyKNXZLAFDXFRPNE-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66442954
2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443588
2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 129380241
2-[4-[2-(3-methylphenoxy)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443406
N-(3-methylphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetamide
CID 171327671
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444509
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[2-(2-acetylhydrazinyl)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443982
2-[1-[2-(3-iodoanilino)-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61010407
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-(azocan-1-yl)-N-(3-methylphenyl)acetamide
CID 2655272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid (CID 66444586) is 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid is Cc1cccc(NC(=O)CN2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is KNXZLAFDXFRPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-3-2-4-12(7-11)16-14(18)9-17-5-6-21-10-13(17)8-15(19)20/h2-4,7,13H,5-6,8-10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).