[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate

C22H21N3O3S2 — CID 1294215

IUPAC[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C22H21N3O3S2/c26-18(15-30-22(29)25-11-13-27-14-12-25)23-21-24-19(16-7-3-1-4-8-16)20(28-21)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,24,26)
InChIKeyIPSZAVHAZNWPOK-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.30
Rot. Bonds5

About [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate

[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 1294215) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID1294215
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C22H21N3O3S2/c26-18(15-30-22(29)25-11-13-27-14-12-25)23-21-24-19(16-7-3-1-4-8-16)20(28-21)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,24,26)
InChIKeyIPSZAVHAZNWPOK-UHFFFAOYSA-N
XLogP4.30
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ditazole
CID 29088
Acetamide, N-(4,5-diphenyl-2-oxazolyl)-
CID 37200
N-(4,5-diphenyl-1,3-oxazol-2-yl)-4-fluorobenzamide
CID 1326381
N-(4,5-diphenyl-1,3-oxazol-2-yl)-4-methylbenzamide
CID 1386886
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 3928154
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl 1-piperidinecarbodithioate
CID 1293859
N-(4,5-diphenyl-2-oxazolyl)-2-[(1-methyl-5-tetrazolyl)thio]acetamide
CID 1969317
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 2141448
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl 4-methyl-1-piperazinecarbodithioate
CID 2931091
4,5-Diphenyl-2-(3-(piperidin-1-yl)propylthio)oxazole
CID 52948730
N-(4,5-Diphenyl-oxazol-2-yl)-2-(4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135415826
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2099333

Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate (CID 1294215) is [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is IPSZAVHAZNWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c26-18(15-30-22(29)25-11-13-27-14-12-25)23-21-24-19(16-7-3-1-4-8-16)20(28-21)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,24,26).
What are the key properties of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate?
[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 439.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 1294215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).