N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

C23H22N2O4S — CID 38213779

About N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (PubChem CID 38213779) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 38213779
• Molecular Formula: C23H22N2O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.13
• IUPAC Name: N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1COc2ccccc2O1)c1cccs1
• InChI: InChI=1S/C23H22N2O4S/c26-22(24-14-17-15-28-19-9-4-5-10-20(19)29-17)18(13-16-7-2-1-3-8-16)25-23(27)21-11-6-12-30-21/h1-12,17-18H,13-15H2,(H,24,26)(H,25,27)/t17-,18+/m1/s1
• InChIKey: VXMBOKOMMBMPCK-MSOLQXFVSA-N
• XLogP: 3.05
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide (CID 38213779) is N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1COc2ccccc2O1)c1cccs1.

What is the InChIKey of N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

The InChIKey is VXMBOKOMMBMPCK-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-22(24-14-17-15-28-19-9-4-5-10-20(19)29-17)18(13-16-7-2-1-3-8-16)25-23(27)21-11-6-12-30-21/h1-12,17-18H,13-15H2,(H,24,26)(H,25,27)/t17-,18+/m1/s1.

What are the key properties of N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide?

N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 38213779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).