4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride

C20H24ClN7O3S — CID 53248739

IUPAC4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride
SMILESCCC/N=C(\N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.Cl
InChIInChI=1S/C20H23N7O3S.ClH/c1-2-9-22-18(21)14-3-5-15(6-4-14)25-10-12-26(13-11-25)20-24-23-19(31-20)16-7-8-17(30-16)27(28)29;/h3-8H,2,9-13H2,1H3,(H2,21,22);1H
InChIKeyAHYLFXIDQZQACJ-UHFFFAOYSA-N
MW477.98 g/mol
LogP3.57
Rot. Bonds7

About 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride

4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride (PubChem CID 53248739) has the molecular formula C20H24ClN7O3S and a molecular weight of 477.98 g/mol. Its IUPAC name is 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride
PubChem CID53248739
Molecular FormulaC20H24ClN7O3S
Molecular Weight477.98 g/mol
Exact Mass477.13
IUPAC Name4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride
SMILESCCC/N=C(\N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.Cl
InChIInChI=1S/C20H23N7O3S.ClH/c1-2-9-22-18(21)14-3-5-15(6-4-14)25-10-12-26(13-11-25)20-24-23-19(31-20)16-7-8-17(30-16)27(28)29;/h3-8H,2,9-13H2,1H3,(H2,21,22);1H
InChIKeyAHYLFXIDQZQACJ-UHFFFAOYSA-N
XLogP3.57
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.98
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride (CID 53248739) is 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride is CCC/N=C(\N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.Cl.
What is the InChIKey of 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride?
The InChIKey is AHYLFXIDQZQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S.ClH/c1-2-9-22-18(21)14-3-5-15(6-4-14)25-10-12-26(13-11-25)20-24-23-19(31-20)16-7-8-17(30-16)27(28)29;/h3-8H,2,9-13H2,1H3,(H2,21,22);1H.
What are the key properties of 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride?
4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride has a molecular weight of 477.98 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N'-propylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 53248739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).