2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine

C14H17N3O3S — CID 28707261

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCc1noc(C)c1S(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C14H17N3O3S/c1-9-14(10(2)20-16-9)21(18,19)17-6-5-11-3-4-13(15)7-12(11)8-17/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyUYSZNQHWMJKWQD-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.62
Rot. Bonds2

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 28707261) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID28707261
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCc1noc(C)c1S(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C14H17N3O3S/c1-9-14(10(2)20-16-9)21(18,19)17-6-5-11-3-4-13(15)7-12(11)8-17/h3-4,7H,5-6,8,15H2,1-2H3
InChIKeyUYSZNQHWMJKWQD-UHFFFAOYSA-N
XLogP1.62
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
3,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)-1,2-oxazole
CID 53185454
2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 106313873
(3-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone;hydrochloride
CID 119694725
N-[[6-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]methyl]methanesulfonamide
CID 155916239
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
4-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 110714201
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 5013931
4-[(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 113090263

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 28707261) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine is Cc1noc(C)c1S(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is UYSZNQHWMJKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-14(10(2)20-16-9)21(18,19)17-6-5-11-3-4-13(15)7-12(11)8-17/h3-4,7H,5-6,8,15H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 307.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 28707261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).