N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H19N3O3S2 — CID 4910536

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCCCSc1nnc(NC(=O)C2Cc3cc(C)ccc3C(=O)O2)s1
InChIInChI=1S/C17H19N3O3S2/c1-3-4-7-24-17-20-19-16(25-17)18-14(21)13-9-11-8-10(2)5-6-12(11)15(22)23-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,19,21)
InChIKeyKUTXWHQLKUBSHR-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.46
Rot. Bonds6

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4910536) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4910536
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCCCSc1nnc(NC(=O)C2Cc3cc(C)ccc3C(=O)O2)s1
InChIInChI=1S/C17H19N3O3S2/c1-3-4-7-24-17-20-19-16(25-17)18-14(21)13-9-11-8-10(2)5-6-12(11)15(22)23-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,19,21)
InChIKeyKUTXWHQLKUBSHR-UHFFFAOYSA-N
XLogP3.46
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906500
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4907284
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 18861674
6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 165442221
(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100502406
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 19228860
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230111
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771
1-(2,5-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17151978

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4910536) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCCCSc1nnc(NC(=O)C2Cc3cc(C)ccc3C(=O)O2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is KUTXWHQLKUBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-3-4-7-24-17-20-19-16(25-17)18-14(21)13-9-11-8-10(2)5-6-12(11)15(22)23-13/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4910536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).