azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone

C21H27N5O4S — CID 53151558

IUPACazepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone
SMILESCCCc1noc(CN2N=C(C(=O)N3CCCCCC3)S(=O)(=O)c3ccc(C)cc32)n1
InChIInChI=1S/C21H27N5O4S/c1-3-8-18-22-19(30-24-18)14-26-16-13-15(2)9-10-17(16)31(28,29)20(23-26)21(27)25-11-6-4-5-7-12-25/h9-10,13H,3-8,11-12,14H2,1-2H3
InChIKeyMPMOHDBMEWLJMA-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.84
Rot. Bonds5

About azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone

azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone (PubChem CID 53151558) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone
PubChem CID53151558
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nameazepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone
SMILESCCCc1noc(CN2N=C(C(=O)N3CCCCCC3)S(=O)(=O)c3ccc(C)cc32)n1
InChIInChI=1S/C21H27N5O4S/c1-3-8-18-22-19(30-24-18)14-26-16-13-15(2)9-10-17(16)31(28,29)20(23-26)21(27)25-11-6-4-5-7-12-25/h9-10,13H,3-8,11-12,14H2,1-2H3
InChIKeyMPMOHDBMEWLJMA-UHFFFAOYSA-N
XLogP2.84
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone (CID 53151558) is azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone is CCCc1noc(CN2N=C(C(=O)N3CCCCCC3)S(=O)(=O)c3ccc(C)cc32)n1.
What is the InChIKey of azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone?
The InChIKey is MPMOHDBMEWLJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-8-18-22-19(30-24-18)14-26-16-13-15(2)9-10-17(16)31(28,29)20(23-26)21(27)25-11-6-4-5-7-12-25/h9-10,13H,3-8,11-12,14H2,1-2H3.
What are the key properties of azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone?
azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone has a molecular weight of 445.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone is sourced from PubChem (CID 53151558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).