N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide

C25H26N2O4S — CID 51960827

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide (PubChem CID 51960827) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
• PubChem CID: 51960827
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide
• SMILES: CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C25H26N2O4S/c1-16(2)17-8-10-18(11-9-17)23(28)26-24-20(12-13-32-24)25(29)27(3)14-19-15-30-21-6-4-5-7-22(21)31-19/h4-13,16,19H,14-15H2,1-3H3,(H,26,28)/t19-/m1/s1
• InChIKey: RDOSSFFZCKMQBA-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?

The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide (CID 51960827) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide.

What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?

The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide is CC(C)c1ccc(C(=O)Nc2sccc2C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1.

What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?

The InChIKey is RDOSSFFZCKMQBA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16(2)17-8-10-18(11-9-17)23(28)26-24-20(12-13-32-24)25(29)27(3)14-19-15-30-21-6-4-5-7-22(21)31-19/h4-13,16,19H,14-15H2,1-3H3,(H,26,28)/t19-/m1/s1.

What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide?

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 51960827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).