2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide

C23H21N5O2S2 — CID 1170108

About 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide (PubChem CID 1170108) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
• PubChem CID: 1170108
• Molecular Formula: C23H21N5O2S2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
• SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)n1
• InChI: InChI=1S/C23H21N5O2S2/c1-16-13-17(2)25-22(24-16)31-14-20-26-27-23(30-20)32-15-21(29)28(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3
• InChIKey: BNXLDDRZPAQETD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 85.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?

The IUPAC name of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide (CID 1170108) is 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide.

What is the SMILES notation for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?

The canonical SMILES for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide is Cc1cc(C)nc(SCc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)o2)n1.

What is the InChIKey of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?

The InChIKey is BNXLDDRZPAQETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-16-13-17(2)25-22(24-16)31-14-20-26-27-23(30-20)32-15-21(29)28(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3.

What are the key properties of 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide?

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide has a molecular weight of 463.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide is sourced from PubChem (CID 1170108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).