4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid

C13H17N3O3S — CID 82904549

IUPAC4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCC(NC(=O)N1CCSCC1C(=O)O)c1ccccn1
InChIInChI=1S/C13H17N3O3S/c1-9(10-4-2-3-5-14-10)15-13(19)16-6-7-20-8-11(16)12(17)18/h2-5,9,11H,6-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyNPSSWVWQBQRDIG-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.35
Rot. Bonds3

About 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904549) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID82904549
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCC(NC(=O)N1CCSCC1C(=O)O)c1ccccn1
InChIInChI=1S/C13H17N3O3S/c1-9(10-4-2-3-5-14-10)15-13(19)16-6-7-20-8-11(16)12(17)18/h2-5,9,11H,6-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyNPSSWVWQBQRDIG-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63780714
(4R)-3-(1-phenylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61189106
N-(1-pyridin-2-ylethyl)-1,4-dithiane-2-carboxamide
CID 112758937
N-(1-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 113221669
4-methyl-N-(1-pyridin-2-ylethyl)piperidine-1-carboxamide
CID 113223974
4-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904722
3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61197892
2-[1-(1-pyridin-2-ylethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64618419
4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904543
4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82903979
2-(1-pyridin-2-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918518
3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529021

Frequently Asked Questions

What is the IUPAC name of 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 82904549) is 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid is CC(NC(=O)N1CCSCC1C(=O)O)c1ccccn1.
What is the InChIKey of 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is NPSSWVWQBQRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(10-4-2-3-5-14-10)15-13(19)16-6-7-20-8-11(16)12(17)18/h2-5,9,11H,6-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).