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

C15H20N2O3S — CID 103796727

IUPAC(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-6-3-8-21(19,20)9-7-17)14-10-12-4-1-2-5-13(12)11-16-14/h1-2,4-5,14,16H,3,6-11H2
InChIKeyFXTVATXBBQFHOY-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.35
Rot. Bonds1

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

(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 103796727) 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-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID103796727
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-6-3-8-21(19,20)9-7-17)14-10-12-4-1-2-5-13(12)11-16-14/h1-2,4-5,14,16H,3,6-11H2
InChIKeyFXTVATXBBQFHOY-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
(4-methoxypiperidin-1-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61156076
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
(4-methoxypiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119275336
(2-methyl-1,4-oxazepan-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896483

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 103796727) is (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is FXTVATXBBQFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(17-6-3-8-21(19,20)9-7-17)14-10-12-4-1-2-5-13(12)11-16-14/h1-2,4-5,14,16H,3,6-11H2.
What are the key properties of (1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 308.40 g/mol, XLogP of 0.35, 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-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 103796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).