2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide

C21H25N3O2S3 — CID 22592140

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide (PubChem CID 22592140) has the molecular formula C21H25N3O2S3 and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
• PubChem CID: 22592140
• Molecular Formula: C21H25N3O2S3
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.11
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
• SMILES: Cc1cc(SC(C)C)c(NC(=O)CSc2nc3ccccc3o2)c(SC(C)C)n1
• InChI: InChI=1S/C21H25N3O2S3/c1-12(2)28-17-10-14(5)22-20(29-13(3)4)19(17)24-18(25)11-27-21-23-15-8-6-7-9-16(15)26-21/h6-10,12-13H,11H2,1-5H3,(H,24,25)
• InChIKey: DMUWJUQHIYQKNH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide (CID 22592140) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide is Cc1cc(SC(C)C)c(NC(=O)CSc2nc3ccccc3o2)c(SC(C)C)n1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide?

The InChIKey is DMUWJUQHIYQKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S3/c1-12(2)28-17-10-14(5)22-20(29-13(3)4)19(17)24-18(25)11-27-21-23-15-8-6-7-9-16(15)26-21/h6-10,12-13H,11H2,1-5H3,(H,24,25).

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide?

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide has a molecular weight of 447.65 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 22592140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).