2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide

C21H22N2O6S — CID 21408527

IUPAC2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide
SMILESCOc1ccc(-c2nc(C(S)C(N)=O)oc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H22N2O6S/c1-25-13-7-5-11(9-15(13)27-3)17-18(29-21(23-17)19(30)20(22)24)12-6-8-14(26-2)16(10-12)28-4/h5-10,19,30H,1-4H3,(H2,22,24)
InChIKeyWSLJBMCRIXGIEY-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.50
Rot. Bonds8

About 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide

2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide (PubChem CID 21408527) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide.

Molecular Properties

Compound Name2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide
PubChem CID21408527
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide
SMILESCOc1ccc(-c2nc(C(S)C(N)=O)oc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H22N2O6S/c1-25-13-7-5-11(9-15(13)27-3)17-18(29-21(23-17)19(30)20(22)24)12-6-8-14(26-2)16(10-12)28-4/h5-10,19,30H,1-4H3,(H2,22,24)
InChIKeyWSLJBMCRIXGIEY-UHFFFAOYSA-N
XLogP3.50
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide?
The IUPAC name of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide (CID 21408527) is 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide.
What is the SMILES notation for 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide?
The canonical SMILES for 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide is COc1ccc(-c2nc(C(S)C(N)=O)oc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide?
The InChIKey is WSLJBMCRIXGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-25-13-7-5-11(9-15(13)27-3)17-18(29-21(23-17)19(30)20(22)24)12-6-8-14(26-2)16(10-12)28-4/h5-10,19,30H,1-4H3,(H2,22,24).
What are the key properties of 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide?
2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide has a molecular weight of 430.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(3,4-dimethoxyphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetamide is sourced from PubChem (CID 21408527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).