7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide

C16H24N2O3S — CID 119764658

IUPAC7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide
SMILESCSc1cc2c(cc1NC(=O)CCCCCCN)OCCO2
InChIInChI=1S/C16H24N2O3S/c1-22-15-11-14-13(20-8-9-21-14)10-12(15)18-16(19)6-4-2-3-5-7-17/h10-11H,2-9,17H2,1H3,(H,18,19)
InChIKeyVJUNSMWFCQNZEN-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.03
Rot. Bonds8

About 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide

7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide (PubChem CID 119764658) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide.

Molecular Properties

Compound Name7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide
PubChem CID119764658
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide
SMILESCSc1cc2c(cc1NC(=O)CCCCCCN)OCCO2
InChIInChI=1S/C16H24N2O3S/c1-22-15-11-14-13(20-8-9-21-14)10-12(15)18-16(19)6-4-2-3-5-7-17/h10-11H,2-9,17H2,1H3,(H,18,19)
InChIKeyVJUNSMWFCQNZEN-UHFFFAOYSA-N
XLogP3.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide?
The IUPAC name of 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide (CID 119764658) is 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide.
What is the SMILES notation for 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide?
The canonical SMILES for 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide is CSc1cc2c(cc1NC(=O)CCCCCCN)OCCO2.
What is the InChIKey of 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide?
The InChIKey is VJUNSMWFCQNZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-22-15-11-14-13(20-8-9-21-14)10-12(15)18-16(19)6-4-2-3-5-7-17/h10-11H,2-9,17H2,1H3,(H,18,19).
What are the key properties of 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide?
7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide has a molecular weight of 324.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide is sourced from PubChem (CID 119764658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).