N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide

C19H18N4O3S2 — CID 5263955

IUPACN-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cnsn2)cc1
InChIInChI=1S/C19H18N4O3S2/c1-13(24)21-15-6-8-16(9-7-15)28(25,26)23-11-10-14-4-2-3-5-17(14)19(23)18-12-20-27-22-18/h2-9,12,19H,10-11H2,1H3,(H,21,24)
InChIKeyQMPCVQKZPXGICG-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.83
Rot. Bonds4

About N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide

N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 5263955) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
PubChem CID5263955
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cnsn2)cc1
InChIInChI=1S/C19H18N4O3S2/c1-13(24)21-15-6-8-16(9-7-15)28(25,26)23-11-10-14-4-2-3-5-17(14)19(23)18-12-20-27-22-18/h2-9,12,19H,10-11H2,1H3,(H,21,24)
InChIKeyQMPCVQKZPXGICG-UHFFFAOYSA-N
XLogP2.83
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide with MolForge

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Related Compounds

3-[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-1,2,5-thiadiazole
CID 5263958
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076225
2-[(1R)-2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 93076215
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23764024
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-[4-[[(2S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1084397
1,3-benzothiazol-2-ylmethyl 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23994066
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23882053
N-[4-[2-(2-chlorophenyl)-3-oxopiperazin-1-yl]sulfonylphenyl]acetamide
CID 110657466
N-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 53012686
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide (CID 5263955) is N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2c2cnsn2)cc1.
What is the InChIKey of N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is QMPCVQKZPXGICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-13(24)21-15-6-8-16(9-7-15)28(25,26)23-11-10-14-4-2-3-5-17(14)19(23)18-12-20-27-22-18/h2-9,12,19H,10-11H2,1H3,(H,21,24).
What are the key properties of N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide has a molecular weight of 414.51 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(1,2,5-thiadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 5263955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).