N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide

C22H14N4O4S — CID 509289

IUPACN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C22H14N4O4S/c27-18(13-8-9-16-17(10-13)20(29)30-19(16)28)24-22-26-25-21(31-22)23-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2,(H,23,25)(H,24,26,27)
InChIKeyCUMJNWVJWSROKI-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.87
Rot. Bonds5

About N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 509289) has the molecular formula C22H14N4O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID509289
Molecular FormulaC22H14N4O4S
Molecular Weight430.45 g/mol
Exact Mass430.07
IUPAC NameN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C22H14N4O4S/c27-18(13-8-9-16-17(10-13)20(29)30-19(16)28)24-22-26-25-21(31-22)23-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2,(H,23,25)(H,24,26,27)
InChIKeyCUMJNWVJWSROKI-UHFFFAOYSA-N
XLogP3.87
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 510297
1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
CID 509332
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 509904
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509284
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509305
N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25013821
N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
CID 89114220
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 108732890
4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957668
N-naphthalen-1-yl-9,10-dioxoanthracene-2-carboxamide
CID 102214638
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
2-naphthalen-1-yl-N-[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]acetamide
CID 55540384

Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 509289) is N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is CUMJNWVJWSROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4S/c27-18(13-8-9-16-17(10-13)20(29)30-19(16)28)24-22-26-25-21(31-22)23-11-14-6-3-5-12-4-1-2-7-15(12)14/h1-10H,11H2,(H,23,25)(H,24,26,27).
What are the key properties of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 509289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).