2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H19N3O3S2 — CID 3439757

IUPAC2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C16H19N3O3S2/c1-3-24(21,22)19-10-13-7-5-4-6-12(13)8-14(19)15(20)18-16-17-9-11(2)23-16/h4-7,9,14H,3,8,10H2,1-2H3,(H,17,18,20)
InChIKeyJVGPYGLXQIAIRD-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.17
Rot. Bonds4

About 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3439757) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3439757
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C16H19N3O3S2/c1-3-24(21,22)19-10-13-7-5-4-6-12(13)8-14(19)15(20)18-16-17-9-11(2)23-16/h4-7,9,14H,3,8,10H2,1-2H3,(H,17,18,20)
InChIKeyJVGPYGLXQIAIRD-UHFFFAOYSA-N
XLogP2.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(5-methyl-2-thiazolyl)-1,1,4-trioxo-3H-1$l^{6},2-benzothiazine-3-carboxamide
CID 10291556
2-[(4-methylphenyl)sulfonyl]-N-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3744337
2-phenyl-2-piperidino-N-(1,3-thiazol-2-yl)acetamide
CID 3767568
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
2-[(4-fluorophenyl)sulfonyl]-N-1,3-thiazol-2-yl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2905832
US11370784, Example 71
CID 134418914
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
1-methylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 60210918
(2R)-1-(4-methylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 8762554
2-(3-methylbutanoyl)-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53546249
N-(1,3-thiazol-2-yl)-2-(thiophen-2-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3782377
2-(2-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948090

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3439757) is 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ncc(C)s1.
What is the InChIKey of 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JVGPYGLXQIAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-3-24(21,22)19-10-13-7-5-4-6-12(13)8-14(19)15(20)18-16-17-9-11(2)23-16/h4-7,9,14H,3,8,10H2,1-2H3,(H,17,18,20).
What are the key properties of 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3439757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).