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

C23H19BrN4O3S — CID 17336503

IUPAC5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1
InChIInChI=1S/C23H19BrN4O3S/c1-13-10-16(24)11-17(19(13)30-2)21(29)28-23(32)26-12-14-5-7-15(8-6-14)22-27-20-18(31-22)4-3-9-25-20/h3-11H,12H2,1-2H3,(H2,26,28,29,32)
InChIKeyJFYMTHVRAGKZBX-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.77
Rot. Bonds5

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

5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17336503) has the molecular formula C23H19BrN4O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
PubChem CID17336503
Molecular FormulaC23H19BrN4O3S
Molecular Weight511.40 g/mol
Exact Mass510.04
IUPAC Name5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1
InChIInChI=1S/C23H19BrN4O3S/c1-13-10-16(24)11-17(19(13)30-2)21(29)28-23(32)26-12-14-5-7-15(8-6-14)22-27-20-18(31-22)4-3-9-25-20/h3-11H,12H2,1-2H3,(H2,26,28,29,32)
InChIKeyJFYMTHVRAGKZBX-UHFFFAOYSA-N
XLogP4.77
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.77
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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17114925
3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336495
3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336385
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336401
2,3,5,6-tetrafluoro-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336686
3-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336615
3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314622
N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 17336612
4-bromo-3-methoxy-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17316049
3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 1346233
2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17336503) is 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1.
What is the InChIKey of 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is JFYMTHVRAGKZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3S/c1-13-10-16(24)11-17(19(13)30-2)21(29)28-23(32)26-12-14-5-7-15(8-6-14)22-27-20-18(31-22)4-3-9-25-20/h3-11H,12H2,1-2H3,(H2,26,28,29,32).
What are the key properties of 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 511.40 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).