4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

C20H20N4O3S2 — CID 1077898

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1
InChIInChI=1S/C20H20N4O3S2/c1-2-18-22-23-20(28-18)21-19(25)15-7-9-17(10-8-15)29(26,27)24-12-11-14-5-3-4-6-16(14)13-24/h3-10H,2,11-13H2,1H3,(H,21,23,25)
InChIKeyDBNAIKIXPSFPTK-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.10
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 1077898) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID1077898
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1
InChIInChI=1S/C20H20N4O3S2/c1-2-18-22-23-20(28-18)21-19(25)15-7-9-17(10-8-15)29(26,27)24-12-11-14-5-3-4-6-16(14)13-24/h3-10H,2,11-13H2,1H3,(H,21,23,25)
InChIKeyDBNAIKIXPSFPTK-UHFFFAOYSA-N
XLogP3.10
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 1547913
4-Cyclohexylsulfamoyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 646755
4-(4-Benzyl-piperazine-1-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650132
4-(dimethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745411
3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[(dimethylamino)sulfonyl]benzamide
CID 1262875
4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2080537
N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzamide
CID 2155611
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-(1-piperidinylsulfonyl)benzamide
CID 2995070
4-morpholin-4-ylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 4588141
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4678870
4-[bis(2-methoxyethyl)sulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5070084

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 1077898) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is DBNAIKIXPSFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-2-18-22-23-20(28-18)21-19(25)15-7-9-17(10-8-15)29(26,27)24-12-11-14-5-3-4-6-16(14)13-24/h3-10H,2,11-13H2,1H3,(H,21,23,25).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 428.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 1077898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).