(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

C15H20N2O3S — CID 104954785

IUPAC(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
SMILESO=C(c1cccc2c1CCCN2)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-8-3-10-21(19,20)11-9-17)13-4-1-6-14-12(13)5-2-7-16-14/h1,4,6,16H,2-3,5,7-11H2
InChIKeyJMOQPJRIEHILCP-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.31
Rot. Bonds1

About (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (PubChem CID 104954785) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
PubChem CID104954785
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
SMILESO=C(c1cccc2c1CCCN2)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-8-3-10-21(19,20)11-9-17)13-4-1-6-14-12(13)5-2-7-16-14/h1,4,6,16H,2-3,5,7-11H2
InChIKeyJMOQPJRIEHILCP-UHFFFAOYSA-N
XLogP1.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone with MolForge

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Related Compounds

(4-ethylpiperazin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62849515
1,3-dihydroisoindol-2-yl(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62850424
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62849338
(3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 55126550
[(3R)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 107217199
(2-methyl-1,4-oxazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62973493
(3-hydroxy-3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 103355979
(4-propylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62850423
(2,3-difluorophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 113234293
[4-(methoxymethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 63978245
(2,6-dimethylmorpholin-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62850768
1-(1,2,3,4-tetrahydroquinoline-5-carbonyl)pyrrolidine-2-carboxamide
CID 62848480

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (CID 104954785) is (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is O=C(c1cccc2c1CCCN2)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The InChIKey is JMOQPJRIEHILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(17-8-3-10-21(19,20)11-9-17)13-4-1-6-14-12(13)5-2-7-16-14/h1,4,6,16H,2-3,5,7-11H2.
What are the key properties of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone has a molecular weight of 308.40 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is sourced from PubChem (CID 104954785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).