N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H15N3O4S — CID 44921482

About N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44921482) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 44921482
• Molecular Formula: C18H15N3O4S
• Molecular Weight: 369.40 g/mol
• Exact Mass: 369.08
• IUPAC Name: N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(Nc1nnc(CSc2ccccc2)o1)C1COc2ccccc2O1
• InChI: InChI=1S/C18H15N3O4S/c22-17(15-10-23-13-8-4-5-9-14(13)24-15)19-18-21-20-16(25-18)11-26-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,21,22)
• InChIKey: XUTVTMWJWGNPOA-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.40
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44921482) is N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nnc(CSc2ccccc2)o1)C1COc2ccccc2O1.

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

The InChIKey is XUTVTMWJWGNPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-17(15-10-23-13-8-4-5-9-14(13)24-15)19-18-21-20-16(25-18)11-26-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,21,22).

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

N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44921482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).