4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine

C20H21N3O4S — CID 12648054

IUPAC4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine
SMILESO=[N+]([O-])c1ccc(C2=NOC(N3CCOCC3)C2CSc2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c24-23(25)16-8-6-15(7-9-16)19-18(14-28-17-4-2-1-3-5-17)20(27-21-19)22-10-12-26-13-11-22/h1-9,18,20H,10-14H2
InChIKeyLULWXMZHUKOYTR-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.40
Rot. Bonds6

About 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine

4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine (PubChem CID 12648054) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine
PubChem CID12648054
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine
SMILESO=[N+]([O-])c1ccc(C2=NOC(N3CCOCC3)C2CSc2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c24-23(25)16-8-6-15(7-9-16)19-18(14-28-17-4-2-1-3-5-17)20(27-21-19)22-10-12-26-13-11-22/h1-9,18,20H,10-14H2
InChIKeyLULWXMZHUKOYTR-UHFFFAOYSA-N
XLogP3.40
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
4-[1-(4-nitrophenyl)-2,5-diphenyl-4,5-dihydroimidazol-4-yl]morpholine
CID 13117641
4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 4315247
(1R,5S)-4-(4-nitrophenyl)-6,6-diphenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 11898404
6-methyl-4-(4-nitrophenyl)-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 3427687
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
4-[1-(4-nitrophenyl)sulfanylethyl]morpholine
CID 19779513
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
(3R)-4-(5-nitro-2-pyridinyl)-3-phenylmorpholine
CID 95973208
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 42742359

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine?
The IUPAC name of 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine (CID 12648054) is 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine is O=[N+]([O-])c1ccc(C2=NOC(N3CCOCC3)C2CSc2ccccc2)cc1.
What is the InChIKey of 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine?
The InChIKey is LULWXMZHUKOYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-23(25)16-8-6-15(7-9-16)19-18(14-28-17-4-2-1-3-5-17)20(27-21-19)22-10-12-26-13-11-22/h1-9,18,20H,10-14H2.
What are the key properties of 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine?
4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine has a molecular weight of 399.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)-4-(phenylsulfanylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]morpholine is sourced from PubChem (CID 12648054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).