2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C13H17N3O3S — CID 107586090

IUPAC2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cncc(NC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C13H17N3O3S/c1-9-4-10(7-14-6-9)15-13(19)16-2-3-20-8-11(16)5-12(17)18/h4,6-7,11H,2-3,5,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyRCNYHEZYKYOIEY-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.81
Rot. Bonds3

About 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 107586090) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID107586090
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cncc(NC(=O)N2CCSCC2CC(=O)O)c1
InChIInChI=1S/C13H17N3O3S/c1-9-4-10(7-14-6-9)15-13(19)16-2-3-20-8-11(16)5-12(17)18/h4,6-7,11H,2-3,5,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyRCNYHEZYKYOIEY-UHFFFAOYSA-N
XLogP1.81
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445704
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444509
3-[1-[(5-methyl-3-pyridinyl)carbamoyl]piperidin-2-yl]propanoic acid
CID 107585962
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 114913395
2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
2-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107642612
4-[(5-fluoro-3-pyridinyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114254248
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-cyclobutyl-N-(5-methyl-3-pyridinyl)pyrrolidine-1-carboxamide
CID 71860746
2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443344

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 107586090) is 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid is Cc1cncc(NC(=O)N2CCSCC2CC(=O)O)c1.
What is the InChIKey of 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RCNYHEZYKYOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-4-10(7-14-6-9)15-13(19)16-2-3-20-8-11(16)5-12(17)18/h4,6-7,11H,2-3,5,8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 107586090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).