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

C22H17ClN4O3S — CID 1337246

IUPAC5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C
InChIInChI=1S/C22H17ClN4O3S/c1-12-5-6-13(21-26-19-18(30-21)4-3-9-24-19)10-16(12)25-22(31)27-20(28)15-11-14(23)7-8-17(15)29-2/h3-11H,1-2H3,(H2,25,27,28,31)
InChIKeyCWXYXKIDMPKQER-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.99
Rot. Bonds4

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

5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1337246) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID1337246
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C
InChIInChI=1S/C22H17ClN4O3S/c1-12-5-6-13(21-26-19-18(30-21)4-3-9-24-19)10-16(12)25-22(31)27-20(28)15-11-14(23)7-8-17(15)29-2/h3-11H,1-2H3,(H2,25,27,28,31)
InChIKeyCWXYXKIDMPKQER-UHFFFAOYSA-N
XLogP4.99
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.99
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

2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533
3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 1346233
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139487
5-bromo-2-methoxy-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1333230
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide
CID 6457260
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4570735
2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17104228
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 1338199
5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 2066774
2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2953610
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 1337246) is 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C.
What is the InChIKey of 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is CWXYXKIDMPKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-12-5-6-13(21-26-19-18(30-21)4-3-9-24-19)10-16(12)25-22(31)27-20(28)15-11-14(23)7-8-17(15)29-2/h3-11H,1-2H3,(H2,25,27,28,31).
What are the key properties of 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 452.92 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1337246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).