4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

C14H18N2O4S — CID 82901955

IUPAC4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-20-11-4-2-10(3-5-11)8-15-14(19)16-6-7-21-9-12(16)13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyVOEAQCCTGBNCJL-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.41
Rot. Bonds4

About 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82901955) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82901955
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCOc1ccc(CNC(=O)N2CCSCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-20-11-4-2-10(3-5-11)8-15-14(19)16-6-7-21-9-12(16)13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyVOEAQCCTGBNCJL-UHFFFAOYSA-N
XLogP1.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922749
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945
4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520
4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82903979
(3R)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-methylthiomorpholine-4-carboxamide
CID 129397028
4-[2-(4-ethoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979759
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 115991309
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82901955) is 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is COc1ccc(CNC(=O)N2CCSCC2C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is VOEAQCCTGBNCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-11-4-2-10(3-5-11)8-15-14(19)16-6-7-21-9-12(16)13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).