3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide

C22H17BrN4O3S — CID 17336385

IUPAC3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Br
InChIInChI=1S/C22H17BrN4O3S/c1-29-17-9-8-15(11-16(17)23)20(28)27-22(31)25-12-13-4-6-14(7-5-13)21-26-19-18(30-21)3-2-10-24-19/h2-11H,12H2,1H3,(H2,25,27,28,31)
InChIKeyJKJZYUDLQNUOFH-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.47
Rot. Bonds5

About 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide

3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17336385) has the molecular formula C22H17BrN4O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
PubChem CID17336385
Molecular FormulaC22H17BrN4O3S
Molecular Weight497.37 g/mol
Exact Mass496.02
IUPAC Name3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Br
InChIInChI=1S/C22H17BrN4O3S/c1-29-17-9-8-15(11-16(17)23)20(28)27-22(31)25-12-13-4-6-14(7-5-13)21-26-19-18(30-21)3-2-10-24-19/h2-11H,12H2,1H3,(H2,25,27,28,31)
InChIKeyJKJZYUDLQNUOFH-UHFFFAOYSA-N
XLogP4.47
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336503
3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336401
3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 6497006
3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336495
3-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336615
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670
2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336686
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]-3-propoxybenzamide
CID 6462401
3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17336385) is 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is JKJZYUDLQNUOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O3S/c1-29-17-9-8-15(11-16(17)23)20(28)27-22(31)25-12-13-4-6-14(7-5-13)21-26-19-18(30-21)3-2-10-24-19/h2-11H,12H2,1H3,(H2,25,27,28,31).
What are the key properties of 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 497.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).