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

C23H23N3O2S2 — CID 1293859

IUPAC[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C23H23N3O2S2/c27-19(16-30-23(29)26-14-8-3-9-15-26)24-22-25-20(17-10-4-1-5-11-17)21(28-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,24,25,27)
InChIKeyIEBRIPBPUKUUQZ-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.45
Rot. Bonds5

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

[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 1293859) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID1293859
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C23H23N3O2S2/c27-19(16-30-23(29)26-14-8-3-9-15-26)24-22-25-20(17-10-4-1-5-11-17)21(28-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,24,25,27)
InChIKeyIEBRIPBPUKUUQZ-UHFFFAOYSA-N
XLogP5.45
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 776898
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
N-cyclopropyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 16309293
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
CID 2409321
2-((4,5-Diphenyl-1,3-oxazol-2-yl)thio)ethanamine
CID 324144
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl 4-morpholinecarbodithioate
CID 1294215
N-(4,5-diphenyl-2-oxazolyl)-3-methoxybenzamide
CID 1962096
N-(4,5-diphenyl-2-oxazolyl)-2-[(1-methyl-5-tetrazolyl)thio]acetamide
CID 1969317

Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate (CID 1293859) is [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is IEBRIPBPUKUUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c27-19(16-30-23(29)26-14-8-3-9-15-26)24-22-25-20(17-10-4-1-5-11-17)21(28-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,24,25,27).
What are the key properties of [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
[2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 437.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-diphenyl-1,3-oxazol-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 1293859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).