4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide

C22H23Cl2N3O2S — CID 4510751

About 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide

4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide (PubChem CID 4510751) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide
• PubChem CID: 4510751
• Molecular Formula: C22H23Cl2N3O2S
• Molecular Weight: 464.42 g/mol
• Exact Mass: 463.09
• IUPAC Name: 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide
• SMILES: Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)CCC(C)(C)Cl)ccc3Cl)nc2c1
• InChI: InChI=1S/C22H23Cl2N3O2S/c1-12-9-13(2)19-17(10-12)26-20(29-19)15-11-14(5-6-16(15)23)25-21(30)27-18(28)7-8-22(3,4)24/h5-6,9-11H,7-8H2,1-4H3,(H2,25,27,28,30)
• InChIKey: DQMCZPYRMGBBGT-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide?

The IUPAC name of 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide (CID 4510751) is 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide.

What is the SMILES notation for 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide?

The canonical SMILES for 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide is Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)CCC(C)(C)Cl)ccc3Cl)nc2c1.

What is the InChIKey of 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide?

The InChIKey is DQMCZPYRMGBBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-12-9-13(2)19-17(10-12)26-20(29-19)15-11-14(5-6-16(15)23)25-21(30)27-18(28)7-8-22(3,4)24/h5-6,9-11H,7-8H2,1-4H3,(H2,25,27,28,30).

What are the key properties of 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide?

4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide has a molecular weight of 464.42 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylpentanamide is sourced from PubChem (CID 4510751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).