N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

C15H14N6O4S — CID 5495967

IUPACN-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCCNc2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H14N6O4S/c22-13(11-6-7-12(25-11)21(23)24)18-15-20-19-14(26-15)17-9-8-16-10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,17,19)(H,18,20,22)
InChIKeyXLKXWOLIDLBVRV-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.82
Rot. Bonds8

About N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495967) has the molecular formula C15H14N6O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495967
Molecular FormulaC15H14N6O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC NameN-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCCNc2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H14N6O4S/c22-13(11-6-7-12(25-11)21(23)24)18-15-20-19-14(26-15)17-9-8-16-10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,17,19)(H,18,20,22)
InChIKeyXLKXWOLIDLBVRV-UHFFFAOYSA-N
XLogP2.82
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495967) is N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NCCNc2ccccc2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is XLKXWOLIDLBVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4S/c22-13(11-6-7-12(25-11)21(23)24)18-15-20-19-14(26-15)17-9-8-16-10-4-2-1-3-5-10/h1-7,16H,8-9H2,(H,17,19)(H,18,20,22).
What are the key properties of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 374.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).