2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid

C11H16N4O3S — CID 66445704

IUPAC2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCn1cc(NC(=O)N2CCSCC2CC(=O)O)cn1
InChIInChI=1S/C11H16N4O3S/c1-14-6-8(5-12-14)13-11(18)15-2-3-19-7-9(15)4-10(16)17/h5-6,9H,2-4,7H2,1H3,(H,13,18)(H,16,17)
InChIKeyHLTZEBFKZFIGOF-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.84
Rot. Bonds3

About 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66445704) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66445704
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCn1cc(NC(=O)N2CCSCC2CC(=O)O)cn1
InChIInChI=1S/C11H16N4O3S/c1-14-6-8(5-12-14)13-11(18)15-2-3-19-7-9(15)4-10(16)17/h5-6,9H,2-4,7H2,1H3,(H,13,18)(H,16,17)
InChIKeyHLTZEBFKZFIGOF-UHFFFAOYSA-N
XLogP0.84
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-methyl-3-pyridinyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107586090
2-[4-[(3-methylsulfanylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444509
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(thiatriazol-5-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 114913395
2-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 107642612
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443344
1-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199274
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66445704) is 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid is Cn1cc(NC(=O)N2CCSCC2CC(=O)O)cn1.
What is the InChIKey of 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is HLTZEBFKZFIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14-6-8(5-12-14)13-11(18)15-2-3-19-7-9(15)4-10(16)17/h5-6,9H,2-4,7H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).