4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole

C17H21N3O3S — CID 110290909

IUPAC4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C17H21N3O3S/c1-12-17(13(2)23-18-12)24(21,22)20-10-9-19-8-7-14-5-3-4-6-15(14)16(19)11-20/h3-6,16H,7-11H2,1-2H3
InChIKeySHTHNZIMGWTKAK-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.90
Rot. Bonds2

About 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole

4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole (PubChem CID 110290909) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
PubChem CID110290909
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN2CCc3ccccc3C2C1
InChIInChI=1S/C17H21N3O3S/c1-12-17(13(2)23-18-12)24(21,22)20-10-9-19-8-7-14-5-3-4-6-15(14)16(19)11-20/h3-6,16H,7-11H2,1-2H3
InChIKeySHTHNZIMGWTKAK-UHFFFAOYSA-N
XLogP1.90
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
N-(2,3-dihydro-1H-inden-1-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidine-4-carboxamide
CID 42941589
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 7092142
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
CID 75461129
3,5-dimethyl-4-[(4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1,2-oxazole
CID 110737858
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-tert-butyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 110629475
4-[4-(azetidin-3-yl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66203511
6-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 110290903
4-[4-(benzenesulfonyl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 90589443
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151433
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151427

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole (CID 110290909) is 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN2CCc3ccccc3C2C1.
What is the InChIKey of 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is SHTHNZIMGWTKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-17(13(2)23-18-12)24(21,22)20-10-9-19-8-7-14-5-3-4-6-15(14)16(19)11-20/h3-6,16H,7-11H2,1-2H3.
What are the key properties of 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 347.44 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-ylsulfonyl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 110290909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).