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

C18H18N4O4S — CID 509284

IUPACN-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1nnc(NCC2CCCCC2)s1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H18N4O4S/c23-14(11-6-7-12-13(8-11)16(25)26-15(12)24)20-18-22-21-17(27-18)19-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,21)(H,20,22,23)
InChIKeyHASXTDPHADYLKD-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.09
Rot. Bonds5

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

N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 509284) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID509284
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1nnc(NCC2CCCCC2)s1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C18H18N4O4S/c23-14(11-6-7-12-13(8-11)16(25)26-15(12)24)20-18-22-21-17(27-18)19-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,21)(H,20,22,23)
InChIKeyHASXTDPHADYLKD-UHFFFAOYSA-N
XLogP3.09
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.09
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

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
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]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509289
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 510252
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 5495958
2-cyclopentyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 39033368
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
9-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)fluorene-2-carboxamide
CID 24617419
N-(cycloheptylmethyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648211
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17297204
N-[5-(cyclohexylmethyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 13234330
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17398394

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 509284) is N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1nnc(NCC2CCCCC2)s1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is HASXTDPHADYLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c23-14(11-6-7-12-13(8-11)16(25)26-15(12)24)20-18-22-21-17(27-18)19-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,21)(H,20,22,23).
What are the key properties of N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 509284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).