N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C30H26ClN3O3S — CID 21213469

About N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 21213469) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 21213469
• Molecular Formula: C30H26ClN3O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1
• InChI: InChI=1S/C30H26ClN3O3S/c1-17(2)20-12-10-18(3)14-27(20)36-16-28(35)34-30(38)32-19-11-13-26-25(15-19)33-29(37-26)23-8-4-7-22-21(23)6-5-9-24(22)31/h4-15,17H,16H2,1-3H3,(H2,32,34,35,38)
• InChIKey: OHWQWKVZLZPONA-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 21213469) is N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1.

What is the InChIKey of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is OHWQWKVZLZPONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-17(2)20-12-10-18(3)14-27(20)36-16-28(35)34-30(38)32-19-11-13-26-25(15-19)33-29(37-26)23-8-4-7-22-21(23)6-5-9-24(22)31/h4-15,17H,16H2,1-3H3,(H2,32,34,35,38).

What are the key properties of N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 544.08 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 21213469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).