3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C25H18Cl2N2O2S — CID 5033466

About 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 5033466) has the molecular formula C25H18Cl2N2O2S and a molecular weight of 481.40 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 5033466
• Molecular Formula: C25H18Cl2N2O2S
• Molecular Weight: 481.40 g/mol
• Exact Mass: 480.05
• IUPAC Name: 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)c1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1
• InChI: InChI=1S/C25H18Cl2N2O2S/c1-13(2)14-6-9-20-19(11-14)29-25(31-20)15-4-3-5-17(10-15)28-24(30)23-22(27)18-8-7-16(26)12-21(18)32-23/h3-13H,1-2H3,(H,28,30)
• InChIKey: DPMDICZOQZFHBH-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 5033466) is 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is CC(C)c1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1.

What is the InChIKey of 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DPMDICZOQZFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2S/c1-13(2)14-6-9-20-19(11-14)29-25(31-20)15-4-3-5-17(10-15)28-24(30)23-22(27)18-8-7-16(26)12-21(18)32-23/h3-13H,1-2H3,(H,28,30).

What are the key properties of 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 8.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5033466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).