5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide

C20H12BrFN4O2S — CID 1017567

IUPAC5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIInChI=1S/C20H12BrFN4O2S/c21-12-7-11(9-23-10-12)18(27)26-20(29)24-13-5-6-17-16(8-13)25-19(28-17)14-3-1-2-4-15(14)22/h1-10H,(H2,24,26,27,29)
InChIKeyPXDDABLSDDDCGT-UHFFFAOYSA-N
MW471.31 g/mol
LogP4.92
Rot. Bonds3

About 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 1017567) has the molecular formula C20H12BrFN4O2S and a molecular weight of 471.31 g/mol. Its IUPAC name is 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide
PubChem CID1017567
Molecular FormulaC20H12BrFN4O2S
Molecular Weight471.31 g/mol
Exact Mass469.98
IUPAC Name5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIInChI=1S/C20H12BrFN4O2S/c21-12-7-11(9-23-10-12)18(27)26-20(29)24-13-5-6-17-16(8-13)25-19(28-17)14-3-1-2-4-15(14)22/h1-10H,(H2,24,26,27,29)
InChIKeyPXDDABLSDDDCGT-UHFFFAOYSA-N
XLogP4.92
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 1136344
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
5-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 3238969
3-bromo-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280043
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-4-methoxybenzamide
CID 23793460
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide (CID 1017567) is 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is PXDDABLSDDDCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN4O2S/c21-12-7-11(9-23-10-12)18(27)26-20(29)24-13-5-6-17-16(8-13)25-19(28-17)14-3-1-2-4-15(14)22/h1-10H,(H2,24,26,27,29).
What are the key properties of 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 471.31 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1017567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).