(2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C17H14ClN5O4S — CID 24939284

IUPAC(2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1
InChIInChI=1S/C17H14ClN5O4S/c18-12-4-2-1-3-11(12)16(24)21-7-9-22(10-8-21)17-20-19-15(28-17)13-5-6-14(27-13)23(25)26/h1-6H,7-10H2
InChIKeyWOJBLSKXQYGVGK-UHFFFAOYSA-N
MW419.85 g/mol
LogP3.32
Rot. Bonds4

About (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 24939284) has the molecular formula C17H14ClN5O4S and a molecular weight of 419.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID24939284
Molecular FormulaC17H14ClN5O4S
Molecular Weight419.85 g/mol
Exact Mass419.05
IUPAC Name(2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1
InChIInChI=1S/C17H14ClN5O4S/c18-12-4-2-1-3-11(12)16(24)21-7-9-22(10-8-21)17-20-19-15(28-17)13-5-6-14(27-13)23(25)26/h1-6H,7-10H2
InChIKeyWOJBLSKXQYGVGK-UHFFFAOYSA-N
XLogP3.32
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 24939284) is (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is O=C(c1ccccc1Cl)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is WOJBLSKXQYGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O4S/c18-12-4-2-1-3-11(12)16(24)21-7-9-22(10-8-21)17-20-19-15(28-17)13-5-6-14(27-13)23(25)26/h1-6H,7-10H2.
What are the key properties of (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 419.85 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 24939284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).