(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H13N3O6S — CID 2106301

About (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2106301) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 2106301
• Molecular Formula: C17H13N3O6S
• Molecular Weight: 387.37 g/mol
• Exact Mass: 387.05
• IUPAC Name: (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(CSc1nnc(-c2ccco2)o1)NC(=O)[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C17H13N3O6S/c21-14(9-27-17-20-19-16(26-17)12-6-3-7-23-12)18-15(22)13-8-24-10-4-1-2-5-11(10)25-13/h1-7,13H,8-9H2,(H,18,21,22)/t13-/m0/s1
• InChIKey: QNWDOASFBWYEBD-ZDUSSCGKSA-N
• XLogP: 1.90
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.37
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2106301) is (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CSc1nnc(-c2ccco2)o1)NC(=O)[C@@H]1COc2ccccc2O1.

What is the InChIKey of (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is QNWDOASFBWYEBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13N3O6S/c21-14(9-27-17-20-19-16(26-17)12-6-3-7-23-12)18-15(22)13-8-24-10-4-1-2-5-11(10)25-13/h1-7,13H,8-9H2,(H,18,21,22)/t13-/m0/s1.

What are the key properties of (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 387.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2106301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).