4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid

C12H18N4O3S — CID 82905115

IUPAC4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(Cc1cnn(C)c1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-14(6-9-5-13-15(2)7-9)12(19)16-3-4-20-8-10(16)11(17)18/h5,7,10H,3-4,6,8H2,1-2H3,(H,17,18)
InChIKeyHSBAXACFEROCTE-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.47
Rot. Bonds3

About 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid

4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905115) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905115
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCN(Cc1cnn(C)c1)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-14(6-9-5-13-15(2)7-9)12(19)16-3-4-20-8-10(16)11(17)18/h5,7,10H,3-4,6,8H2,1-2H3,(H,17,18)
InChIKeyHSBAXACFEROCTE-UHFFFAOYSA-N
XLogP0.47
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520
4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905950
4-methoxy-1-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61439869
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63784679
2-[4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]piperazin-1-yl]acetic acid
CID 61439912
2-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]azetidin-3-yl]acetic acid
CID 64618242
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940798
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid (CID 82905115) is 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid is CN(Cc1cnn(C)c1)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is HSBAXACFEROCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-14(6-9-5-13-15(2)7-9)12(19)16-3-4-20-8-10(16)11(17)18/h5,7,10H,3-4,6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid?
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).