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

C21H27N5O4S — CID 53151547

IUPAC[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCCc1noc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(C)cc32)n1
InChIInChI=1S/C21H27N5O4S/c1-4-5-18-22-19(30-24-18)13-26-16-12-15(3)6-7-17(16)31(28,29)20(23-26)21(27)25-10-8-14(2)9-11-25/h6-7,12,14H,4-5,8-11,13H2,1-3H3
InChIKeyRHJDAKVTDDFRDG-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.70
Rot. Bonds5

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

[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 53151547) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID53151547
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCCCc1noc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(C)cc32)n1
InChIInChI=1S/C21H27N5O4S/c1-4-5-18-22-19(30-24-18)13-26-16-12-15(3)6-7-17(16)31(28,29)20(23-26)21(27)25-10-8-14(2)9-11-25/h6-7,12,14H,4-5,8-11,13H2,1-3H3
InChIKeyRHJDAKVTDDFRDG-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 53151547) is [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone is CCCc1noc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(C)cc32)n1.
What is the InChIKey of [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is RHJDAKVTDDFRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-4-5-18-22-19(30-24-18)13-26-16-12-15(3)6-7-17(16)31(28,29)20(23-26)21(27)25-10-8-14(2)9-11-25/h6-7,12,14H,4-5,8-11,13H2,1-3H3.
What are the key properties of [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 445.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53151547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).