4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine

C13H18N2O3S — CID 63189467

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCOc2ccccc2C1
InChIInChI=1S/C13H18N2O3S/c14-11-8-19(16,17)9-12(11)15-5-6-18-13-4-2-1-3-10(13)7-15/h1-4,11-12H,5-9,14H2
InChIKeyCOQSPPANSAXSSN-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.01
Rot. Bonds1

About 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine (PubChem CID 63189467) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine
PubChem CID63189467
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCOc2ccccc2C1
InChIInChI=1S/C13H18N2O3S/c14-11-8-19(16,17)9-12(11)15-5-6-18-13-4-2-1-3-10(13)7-15/h1-4,11-12H,5-9,14H2
InChIKeyCOQSPPANSAXSSN-UHFFFAOYSA-N
XLogP0.01
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine (CID 63189467) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine is NC1CS(=O)(=O)CC1N1CCOc2ccccc2C1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine?
The InChIKey is COQSPPANSAXSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-11-8-19(16,17)9-12(11)15-5-6-18-13-4-2-1-3-10(13)7-15/h1-4,11-12H,5-9,14H2.
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine has a molecular weight of 282.36 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63189467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).