2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid

C18H22N2O5S — CID 119210361

IUPAC2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C18H22N2O5S/c21-16(22)10-14-11-26-8-6-20(14)18(24)12-3-1-4-13(9-12)19-17(23)15-5-2-7-25-15/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,19,23)(H,21,22)
InChIKeyDCKJEWSEHUQWGZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210361) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210361
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C18H22N2O5S/c21-16(22)10-14-11-26-8-6-20(14)18(24)12-3-1-4-13(9-12)19-17(23)15-5-2-7-25-15/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,19,23)(H,21,22)
InChIKeyDCKJEWSEHUQWGZ-UHFFFAOYSA-N
XLogP1.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119651940
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(2R)-N-[3-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 94637367
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 119403640
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 119403639
N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 45179359
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 42949468
(2R)-N-[3-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 34230461
(2R)-N-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 95775139
(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120980235
N-[3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 43074897

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210361) is 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DCKJEWSEHUQWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-16(22)10-14-11-26-8-6-20(14)18(24)12-3-1-4-13(9-12)19-17(23)15-5-2-7-25-15/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 378.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).