4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid

C12H15N3O3S — CID 82903979

IUPAC4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)NCc1cccnc1
InChIInChI=1S/C12H15N3O3S/c16-11(17)10-8-19-5-4-15(10)12(18)14-7-9-2-1-3-13-6-9/h1-3,6,10H,4-5,7-8H2,(H,14,18)(H,16,17)
InChIKeyQCKDTWYHTVMDRU-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.79
Rot. Bonds3

About 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82903979) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID82903979
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)NCc1cccnc1
InChIInChI=1S/C12H15N3O3S/c16-11(17)10-8-19-5-4-15(10)12(18)14-7-9-2-1-3-13-6-9/h1-3,6,10H,4-5,7-8H2,(H,14,18)(H,16,17)
InChIKeyQCKDTWYHTVMDRU-UHFFFAOYSA-N
XLogP0.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61200404
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852
4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
2-propan-2-yl-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780340
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 115991309
4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905950
4-phenyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47014421
N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
CID 82906473
(4S)-N-benzyl-3-(2-pyridin-3-ylacetyl)-1,3-thiazolidine-4-carboxamide
CID 97212140
(1S,2R,5R)-2-phenyl-N-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166294995

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 82903979) is 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)NCc1cccnc1.
What is the InChIKey of 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is QCKDTWYHTVMDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-11(17)10-8-19-5-4-15(10)12(18)14-7-9-2-1-3-13-6-9/h1-3,6,10H,4-5,7-8H2,(H,14,18)(H,16,17).
What are the key properties of 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82903979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).