2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide

C17H19N3O2S — CID 69125329

IUPAC2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide
SMILESNC(=O)CON1Sc2ccccc2NCC1Cc1ccccc1
InChIInChI=1S/C17H19N3O2S/c18-17(21)12-22-20-14(10-13-6-2-1-3-7-13)11-19-15-8-4-5-9-16(15)23-20/h1-9,14,19H,10-12H2,(H2,18,21)
InChIKeyVWZVFHGAFDTEGB-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.45
Rot. Bonds5

About 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide

2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide (PubChem CID 69125329) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide
PubChem CID69125329
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide
SMILESNC(=O)CON1Sc2ccccc2NCC1Cc1ccccc1
InChIInChI=1S/C17H19N3O2S/c18-17(21)12-22-20-14(10-13-6-2-1-3-7-13)11-19-15-8-4-5-9-16(15)23-20/h1-9,14,19H,10-12H2,(H2,18,21)
InChIKeyVWZVFHGAFDTEGB-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide?
The IUPAC name of 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide (CID 69125329) is 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide.
What is the SMILES notation for 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide?
The canonical SMILES for 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide is NC(=O)CON1Sc2ccccc2NCC1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide?
The InChIKey is VWZVFHGAFDTEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c18-17(21)12-22-20-14(10-13-6-2-1-3-7-13)11-19-15-8-4-5-9-16(15)23-20/h1-9,14,19H,10-12H2,(H2,18,21).
What are the key properties of 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide?
2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide has a molecular weight of 329.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4,5-dihydro-3H-1,2,5-benzothiadiazepin-2-yl)oxy]acetamide is sourced from PubChem (CID 69125329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).