5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide

C20H18BrN5OS2 — CID 2206575

IUPAC5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1
InChIInChI=1S/C20H18BrN5OS2/c21-16-10-15(11-22-12-16)18(27)24-19(28)25-6-8-26(9-7-25)20-23-17(13-29-20)14-4-2-1-3-5-14/h1-5,10-13H,6-9H2,(H,24,27,28)
InChIKeyIRKVGBLZFBQXCH-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.80
Rot. Bonds3

About 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide

5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide (PubChem CID 2206575) has the molecular formula C20H18BrN5OS2 and a molecular weight of 488.44 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide
PubChem CID2206575
Molecular FormulaC20H18BrN5OS2
Molecular Weight488.44 g/mol
Exact Mass487.01
IUPAC Name5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1
InChIInChI=1S/C20H18BrN5OS2/c21-16-10-15(11-22-12-16)18(27)24-19(28)25-6-8-26(9-7-25)20-23-17(13-29-20)14-4-2-1-3-5-14/h1-5,10-13H,6-9H2,(H,24,27,28)
InChIKeyIRKVGBLZFBQXCH-UHFFFAOYSA-N
XLogP3.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide (CID 2206575) is 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide is O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
The InChIKey is IRKVGBLZFBQXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5OS2/c21-16-10-15(11-22-12-16)18(27)24-19(28)25-6-8-26(9-7-25)20-23-17(13-29-20)14-4-2-1-3-5-14/h1-5,10-13H,6-9H2,(H,24,27,28).
What are the key properties of 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide?
5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide has a molecular weight of 488.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2206575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).