1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C24H25ClN4O4S — CID 69090174

IUPAC1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(NC(=O)c3nnc(COc4ccccc4Cl)s3)cc2CCN1C(=O)O
InChIInChI=1S/C24H25ClN4O4S/c1-24(2,3)20-16-9-8-15(12-14(16)10-11-29(20)23(31)32)26-21(30)22-28-27-19(34-22)13-33-18-7-5-4-6-17(18)25/h4-9,12,20H,10-11,13H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyHRSRODUWMIODFD-UHFFFAOYSA-N
MW501.01 g/mol
LogP5.65
Rot. Bonds5

About 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69090174) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID69090174
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)C1c2ccc(NC(=O)c3nnc(COc4ccccc4Cl)s3)cc2CCN1C(=O)O
InChIInChI=1S/C24H25ClN4O4S/c1-24(2,3)20-16-9-8-15(12-14(16)10-11-29(20)23(31)32)26-21(30)22-28-27-19(34-22)13-33-18-7-5-4-6-17(18)25/h4-9,12,20H,10-11,13H2,1-3H3,(H,26,30)(H,31,32)
InChIKeyHRSRODUWMIODFD-UHFFFAOYSA-N
XLogP5.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
CID 25012853
5-[[2-(2-chlorophenoxy)ethyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46444099
N-[3-(2-methoxyethylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332284
N-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 92871851
N-[3-[2-(2-methylpiperidin-1-yl)ethylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332264
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263
1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175213819
N-[3-(butylcarbamoyl)phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332292
N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872012
5-[(4-chlorophenoxy)methyl]-N-[3-[2-[(2S)-2-methylpiperidin-1-yl]ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871838
N-[4-(azepane-1-carbonyl)phenyl]-5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332729
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943182

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69090174) is 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)C1c2ccc(NC(=O)c3nnc(COc4ccccc4Cl)s3)cc2CCN1C(=O)O.
What is the InChIKey of 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is HRSRODUWMIODFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-24(2,3)20-16-9-8-15(12-14(16)10-11-29(20)23(31)32)26-21(30)22-28-27-19(34-22)13-33-18-7-5-4-6-17(18)25/h4-9,12,20H,10-11,13H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 501.01 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[5-[(2-chlorophenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69090174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).