(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone

C17H23N3O3S — CID 53151462

IUPAC(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N3O3S/c1-3-10-20-14-6-4-5-7-15(14)24(22,23)16(18-20)17(21)19-11-8-13(2)9-12-19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyKRAFZKYRHBWAPA-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.26
Rot. Bonds3

About (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone

(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 53151462) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID53151462
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCCCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H23N3O3S/c1-3-10-20-14-6-4-5-7-15(14)24(22,23)16(18-20)17(21)19-11-8-13(2)9-12-19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyKRAFZKYRHBWAPA-UHFFFAOYSA-N
XLogP2.26
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[7-methyl-3-(4-methylpiperidine-1-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151539
(7-chloro-4,4-dioxo-1-prop-2-enyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151583
[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
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 51364557
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
ethyl 4-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzoate
CID 53125582
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8669473
[1-(4-methylphenyl)-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazin-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 53151630
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
3-[2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125581
3-(4-methylpiperidine-1-carbonyl)-N,N-dipropylbenzamide
CID 109052323

Frequently Asked Questions

What is the IUPAC name of (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone (CID 53151462) is (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone is CCCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KRAFZKYRHBWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-10-20-14-6-4-5-7-15(14)24(22,23)16(18-20)17(21)19-11-8-13(2)9-12-19/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone?
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 349.46 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53151462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).