azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone

C19H27N3O3S — CID 53151550

IUPACazepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
SMILESCCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C19H27N3O3S/c1-3-4-13-22-16-14-15(2)9-10-17(16)26(24,25)18(20-22)19(23)21-11-7-5-6-8-12-21/h9-10,14H,3-8,11-13H2,1-2H3
InChIKeyBRCLGPIAASQKSD-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.10
Rot. Bonds4

About azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone

azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone (PubChem CID 53151550) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
PubChem CID53151550
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nameazepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
SMILESCCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21
InChIInChI=1S/C19H27N3O3S/c1-3-4-13-22-16-14-15(2)9-10-17(16)26(24,25)18(20-22)19(23)21-11-7-5-6-8-12-21/h9-10,14H,3-8,11-13H2,1-2H3
InChIKeyBRCLGPIAASQKSD-UHFFFAOYSA-N
XLogP3.10
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[7-methyl-4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151525
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
ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098102
[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
CID 53151575
ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151539
ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098106
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 51364557
ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151583

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone?
The IUPAC name of azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone (CID 53151550) is azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone is CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21.
What is the InChIKey of azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone?
The InChIKey is BRCLGPIAASQKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-3-4-13-22-16-14-15(2)9-10-17(16)26(24,25)18(20-22)19(23)21-11-7-5-6-8-12-21/h9-10,14H,3-8,11-13H2,1-2H3.
What are the key properties of azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone?
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone has a molecular weight of 377.51 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone is sourced from PubChem (CID 53151550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).