2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide

C22H25N3O3S2 — CID 86934488

About 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide

2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 86934488) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide
• PubChem CID: 86934488
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide
• SMILES: Cc1ccc(NC(=O)CSCc2cc(-c3cccs3)on2)cc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H25N3O3S2/c1-14-7-8-15(10-17(14)24-21(27)22(2,3)4)23-20(26)13-29-12-16-11-18(28-25-16)19-6-5-9-30-19/h5-11H,12-13H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: UMDCGIDVUIQQHD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide (CID 86934488) is 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide is Cc1ccc(NC(=O)CSCc2cc(-c3cccs3)on2)cc1NC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide?

The InChIKey is UMDCGIDVUIQQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-7-8-15(10-17(14)24-21(27)22(2,3)4)23-20(26)13-29-12-16-11-18(28-25-16)19-6-5-9-30-19/h5-11H,12-13H2,1-4H3,(H,23,26)(H,24,27).

What are the key properties of 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide?

2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 443.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[2-methyl-5-[[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 86934488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).