[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C14H16N2O4S — CID 99698759

IUPAC[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H16N2O4S/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-11-12(4-9)20-14(21)15-11/h2-4,8,10,17H,5-7H2,1H3,(H,15,21)/t8-,10-/m1/s1
InChIKeyUTJHFWWWOKXLDB-PSASIEDQSA-N
MW308.36 g/mol
LogP1.71
Rot. Bonds2

About [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 99698759) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID99698759
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESC[C@@H]1CO[C@@H](CO)CN1C(=O)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C14H16N2O4S/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-11-12(4-9)20-14(21)15-11/h2-4,8,10,17H,5-7H2,1H3,(H,15,21)/t8-,10-/m1/s1
InChIKeyUTJHFWWWOKXLDB-PSASIEDQSA-N
XLogP1.71
TPSA78.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
(3S,6R)-N-butyl-6-methyl-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxamide
CID 99811792
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
[3-(chloromethyl)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203352
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 81202743
(6-amino-3-pyridinyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212789
N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide
CID 81198524
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144
[4-(difluoromethoxy)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81198572
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 100617247

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 99698759) is [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is C[C@@H]1CO[C@@H](CO)CN1C(=O)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is UTJHFWWWOKXLDB-PSASIEDQSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-8-7-19-10(6-17)5-16(8)13(18)9-2-3-11-12(4-9)20-14(21)15-11/h2-4,8,10,17H,5-7H2,1H3,(H,15,21)/t8-,10-/m1/s1.
What are the key properties of [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 308.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 99698759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).