4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid

C12H20N2O4S — CID 82917777

IUPAC4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CSCCN1
InChIInChI=1S/C12H20N2O4S/c15-10(9-7-19-6-3-13-9)14-8-12(11(16)17)1-4-18-5-2-12/h9,13H,1-8H2,(H,14,15)(H,16,17)
InChIKeyLXOARTCNTWTKLM-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.31
Rot. Bonds4

About 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid

4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 82917777) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID82917777
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1CSCCN1
InChIInChI=1S/C12H20N2O4S/c15-10(9-7-19-6-3-13-9)14-8-12(11(16)17)1-4-18-5-2-12/h9,13H,1-8H2,(H,14,15)(H,16,17)
InChIKeyLXOARTCNTWTKLM-UHFFFAOYSA-N
XLogP-0.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(thiomorpholine-3-carbonylamino)methyl]cycloheptane-1-carboxylic acid
CID 82918104
4-[[[(2R)-piperidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 104914473
4-[[(4-ethylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 114429382
N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiomorpholine-3-carboxamide
CID 113359665
1-[(morpholine-3-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311232
N-[(1-ethylcyclopentyl)methyl]thiomorpholine-3-carboxamide
CID 114125067
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115439966
1-[(thiolane-3-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115432922
N-(2-aminoethyl)thiomorpholine-3-carboxamide
CID 82908482
2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82908166
N-[1-(hydroxymethyl)cyclopentyl]thiomorpholine-3-carboxamide
CID 82908673

Frequently Asked Questions

What is the IUPAC name of 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid (CID 82917777) is 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)C1CSCCN1.
What is the InChIKey of 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is LXOARTCNTWTKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c15-10(9-7-19-6-3-13-9)14-8-12(11(16)17)1-4-18-5-2-12/h9,13H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid?
4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiomorpholine-3-carbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 82917777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).