5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C18H27N5O4S — CID 5495939

IUPAC5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCCCCCCCCCCCNc1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C18H27N5O4S/c1-2-3-4-5-6-7-8-9-10-13-19-17-21-22-18(28-17)20-16(24)14-11-12-15(27-14)23(25)26/h11-12H,2-10,13H2,1H3,(H,19,21)(H,20,22,24)
InChIKeyQDXRZYREFYUDIS-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.23
Rot. Bonds14

About 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 5495939) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID5495939
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Name5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESCCCCCCCCCCCNc1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C18H27N5O4S/c1-2-3-4-5-6-7-8-9-10-13-19-17-21-22-18(28-17)20-16(24)14-11-12-15(27-14)23(25)26/h11-12H,2-10,13H2,1H3,(H,19,21)(H,20,22,24)
InChIKeyQDXRZYREFYUDIS-UHFFFAOYSA-N
XLogP5.23
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 5495939) is 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is CCCCCCCCCCCNc1nnc(NC(=O)c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is QDXRZYREFYUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-2-3-4-5-6-7-8-9-10-13-19-17-21-22-18(28-17)20-16(24)14-11-12-15(27-14)23(25)26/h11-12H,2-10,13H2,1H3,(H,19,21)(H,20,22,24).
What are the key properties of 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).