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

C25H24N4O3S — CID 17336401

IUPAC3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)c1
InChIInChI=1S/C25H24N4O3S/c1-2-3-14-31-20-7-4-6-19(15-20)23(30)29-25(33)27-16-17-9-11-18(12-10-17)24-28-22-21(32-24)8-5-13-26-22/h4-13,15H,2-3,14,16H2,1H3,(H2,27,29,30,33)
InChIKeyIAGJFOQBMPAIAD-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.87
Rot. Bonds8

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

3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17336401) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
PubChem CID17336401
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)c1
InChIInChI=1S/C25H24N4O3S/c1-2-3-14-31-20-7-4-6-19(15-20)23(30)29-25(33)27-16-17-9-11-18(12-10-17)24-28-22-21(32-24)8-5-13-26-22/h4-13,15H,2-3,14,16H2,1H3,(H2,27,29,30,33)
InChIKeyIAGJFOQBMPAIAD-UHFFFAOYSA-N
XLogP4.87
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]-3-propoxybenzamide
CID 6462401
3-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
CID 17336615
3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336385
3-butoxy-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 2292092
5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336503
3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336495
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4048603
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230594
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2279563
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-butoxybenzamide
CID 4590665

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide (CID 17336401) is 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)c1.
What is the InChIKey of 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is IAGJFOQBMPAIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-3-14-31-20-7-4-6-19(15-20)23(30)29-25(33)27-16-17-9-11-18(12-10-17)24-28-22-21(32-24)8-5-13-26-22/h4-13,15H,2-3,14,16H2,1H3,(H2,27,29,30,33).
What are the key properties of 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide?
3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17336401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).