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

C21H26ClN7O3S — CID 53248741

IUPACN'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride
SMILESCCCC/N=C(\N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.Cl
InChIInChI=1S/C21H25N7O3S.ClH/c1-2-3-10-23-19(22)15-4-6-16(7-5-15)26-11-13-27(14-12-26)21-25-24-20(32-21)17-8-9-18(31-17)28(29)30;/h4-9H,2-3,10-14H2,1H3,(H2,22,23);1H
InChIKeyHPCBMURVIGORJE-UHFFFAOYSA-N
MW492.01 g/mol
LogP3.96
Rot. Bonds8

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

N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride (PubChem CID 53248741) has the molecular formula C21H26ClN7O3S and a molecular weight of 492.01 g/mol. Its IUPAC name is N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride
PubChem CID53248741
Molecular FormulaC21H26ClN7O3S
Molecular Weight492.01 g/mol
Exact Mass491.15
IUPAC NameN'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride
SMILESCCCC/N=C(\N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.Cl
InChIInChI=1S/C21H25N7O3S.ClH/c1-2-3-10-23-19(22)15-4-6-16(7-5-15)26-11-13-27(14-12-26)21-25-24-20(32-21)17-8-9-18(31-17)28(29)30;/h4-9H,2-3,10-14H2,1H3,(H2,22,23);1H
InChIKeyHPCBMURVIGORJE-UHFFFAOYSA-N
XLogP3.96
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride (CID 53248741) is N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride is CCCC/N=C(\N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.Cl.
What is the InChIKey of N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?
The InChIKey is HPCBMURVIGORJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S.ClH/c1-2-3-10-23-19(22)15-4-6-16(7-5-15)26-11-13-27(14-12-26)21-25-24-20(32-21)17-8-9-18(31-17)28(29)30;/h4-9H,2-3,10-14H2,1H3,(H2,22,23);1H.
What are the key properties of N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?
N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride has a molecular weight of 492.01 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 53248741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).