N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

C21H16F2N2O4S — CID 118296365

About N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 118296365) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 118296365
• Molecular Formula: C21H16F2N2O4S
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.08
• IUPAC Name: N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(NC(Cc1ccccc1)C(=O)Nc1cccc2c1OC(F)(F)O2)c1cccs1
• InChI: InChI=1S/C21H16F2N2O4S/c22-21(23)28-16-9-4-8-14(18(16)29-21)24-19(26)15(12-13-6-2-1-3-7-13)25-20(27)17-10-5-11-30-17/h1-11,15H,12H2,(H,24,26)(H,25,27)
• InChIKey: RJPHDIIPCOBPHD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 118296365) is N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is O=C(NC(Cc1ccccc1)C(=O)Nc1cccc2c1OC(F)(F)O2)c1cccs1.

What is the InChIKey of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The InChIKey is RJPHDIIPCOBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c22-21(23)28-16-9-4-8-14(18(16)29-21)24-19(26)15(12-13-6-2-1-3-7-13)25-20(27)17-10-5-11-30-17/h1-11,15H,12H2,(H,24,26)(H,25,27).

What are the key properties of N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 118296365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).