2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide

C27H27N3O3S — CID 54859693

About 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide

2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (PubChem CID 54859693) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• PubChem CID: 54859693
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
• SMILES: Cc1cccc(OCC(=O)NC(=S)Nc2ccc(Cc3nc4cc(C(C)C)ccc4o3)cc2)c1
• InChI: InChI=1S/C27H27N3O3S/c1-17(2)20-9-12-24-23(15-20)29-26(33-24)14-19-7-10-21(11-8-19)28-27(34)30-25(31)16-32-22-6-4-5-18(3)13-22/h4-13,15,17H,14,16H2,1-3H3,(H2,28,30,31,34)
• InChIKey: TXVPETIOHGLSQF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.74
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 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide (CID 54859693) is 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc(Cc3nc4cc(C(C)C)ccc4o3)cc2)c1.

What is the InChIKey of 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

The InChIKey is TXVPETIOHGLSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17(2)20-9-12-24-23(15-20)29-26(33-24)14-19-7-10-21(11-8-19)28-27(34)30-25(31)16-32-22-6-4-5-18(3)13-22/h4-13,15,17H,14,16H2,1-3H3,(H2,28,30,31,34).

What are the key properties of 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide?

2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 54859693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).