5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide

C20H21N3O4S — CID 95384540

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide (PubChem CID 95384540) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 95384540
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide
• SMILES: CN(C)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccsc1
• InChI: InChI=1S/C20H21N3O4S/c1-23(2)16(14-5-8-28-12-14)11-21-20(24)15-10-18(27-22-15)13-3-4-17-19(9-13)26-7-6-25-17/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,21,24)/t16-/m1/s1
• InChIKey: XOUNOCLQLPOZGT-MRXNPFEDSA-N
• XLogP: 3.21
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide (CID 95384540) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide is CN(C)[C@H](CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1)c1ccsc1.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is XOUNOCLQLPOZGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-23(2)16(14-5-8-28-12-14)11-21-20(24)15-10-18(27-22-15)13-3-4-17-19(9-13)26-7-6-25-17/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,21,24)/t16-/m1/s1.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide?

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95384540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).