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

C14H16N6O5S — CID 5495950

IUPAC5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NCCCN2CCCC2=O)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H16N6O5S/c21-10-3-1-7-19(10)8-2-6-15-13-17-18-14(26-13)16-12(22)9-4-5-11(25-9)20(23)24/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18,22)
InChIKeyXXHFDMUMZOAKKI-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.72
Rot. Bonds8

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

5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 5495950) has the molecular formula C14H16N6O5S and a molecular weight of 380.39 g/mol. Its IUPAC name is 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID5495950
Molecular FormulaC14H16N6O5S
Molecular Weight380.39 g/mol
Exact Mass380.09
IUPAC Name5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NCCCN2CCCC2=O)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H16N6O5S/c21-10-3-1-7-19(10)8-2-6-15-13-17-18-14(26-13)16-12(22)9-4-5-11(25-9)20(23)24/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18,22)
InChIKeyXXHFDMUMZOAKKI-UHFFFAOYSA-N
XLogP1.72
TPSA143.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 5495950) is 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Nc1nnc(NCCCN2CCCC2=O)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is XXHFDMUMZOAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5S/c21-10-3-1-7-19(10)8-2-6-15-13-17-18-14(26-13)16-12(22)9-4-5-11(25-9)20(23)24/h4-5H,1-3,6-8H2,(H,15,17)(H,16,18,22).
What are the key properties of 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 380.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5495950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).