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

C16H19N3O3S2 — CID 3948495

IUPAC2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)cs1
InChIInChI=1S/C16H19N3O3S2/c1-3-24(21,22)19-9-13-7-5-4-6-12(13)8-14(19)15(20)18-16-17-11(2)10-23-16/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18,20)
InChIKeyHVMHNZSOFDCOMD-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.17
Rot. Bonds4

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

2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3948495) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3948495
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)cs1
InChIInChI=1S/C16H19N3O3S2/c1-3-24(21,22)19-9-13-7-5-4-6-12(13)8-14(19)15(20)18-16-17-11(2)10-23-16/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18,20)
InChIKeyHVMHNZSOFDCOMD-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

(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195
(3S)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418453
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418454
(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41078318
2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17396494
(3S)-2-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2409788
(3R)-2-(2-fluorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2395743
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2118434
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40956655
(3R)-2-ethylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 93276005

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3948495) is 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)cs1.
What is the InChIKey of 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is HVMHNZSOFDCOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-3-24(21,22)19-9-13-7-5-4-6-12(13)8-14(19)15(20)18-16-17-11(2)10-23-16/h4-7,10,14H,3,8-9H2,1-2H3,(H,17,18,20).
What are the key properties of 2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-ethylsulfonyl-N-(4-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-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3948495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).