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

C17H11N5O4S — CID 509332

IUPAC1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
SMILESO=C(Nc1nnc(NCc2ccncc2)s1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H11N5O4S/c23-13(10-1-2-11-12(7-10)15(25)26-14(11)24)20-17-22-21-16(27-17)19-8-9-3-5-18-6-4-9/h1-7H,8H2,(H,19,21)(H,20,22,23)
InChIKeyVOTOIMZLOPRWTE-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.11
Rot. Bonds5

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

1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide (PubChem CID 509332) has the molecular formula C17H11N5O4S and a molecular weight of 381.37 g/mol. Its IUPAC name is 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
PubChem CID509332
Molecular FormulaC17H11N5O4S
Molecular Weight381.37 g/mol
Exact Mass381.05
IUPAC Name1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
SMILESO=C(Nc1nnc(NCc2ccncc2)s1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H11N5O4S/c23-13(10-1-2-11-12(7-10)15(25)26-14(11)24)20-17-22-21-16(27-17)19-8-9-3-5-18-6-4-9/h1-7H,8H2,(H,19,21)(H,20,22,23)
InChIKeyVOTOIMZLOPRWTE-UHFFFAOYSA-N
XLogP2.11
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509289
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-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
2,6-dichloro-N-[5-(pyridin-3-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 509432
2-[[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064372
2,6-dichloro-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 509348
9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide
CID 55505406
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
3,4-dimethoxy-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 112983135
2-(5-methylfuran-2-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
CID 122188902
N-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2500901

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide?
The IUPAC name of 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide (CID 509332) is 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide?
The canonical SMILES for 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide is O=C(Nc1nnc(NCc2ccncc2)s1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide?
The InChIKey is VOTOIMZLOPRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4S/c23-13(10-1-2-11-12(7-10)15(25)26-14(11)24)20-17-22-21-16(27-17)19-8-9-3-5-18-6-4-9/h1-7H,8H2,(H,19,21)(H,20,22,23).
What are the key properties of 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide?
1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide is sourced from PubChem (CID 509332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).