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

C21H15N5O4S — CID 22779835

IUPACN-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O4S/c1-12-10-14(20-24-18-17(30-20)6-3-9-22-18)7-8-16(12)23-21(31)25-19(27)13-4-2-5-15(11-13)26(28)29/h2-11H,1H3,(H2,23,25,27,31)
InChIKeyAHKINNZNKPFWDA-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.23
Rot. Bonds4

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

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 22779835) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID22779835
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC NameN-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O4S/c1-12-10-14(20-24-18-17(30-20)6-3-9-22-18)7-8-16(12)23-21(31)25-19(27)13-4-2-5-15(11-13)26(28)29/h2-11H,1H3,(H2,23,25,27,31)
InChIKeyAHKINNZNKPFWDA-UHFFFAOYSA-N
XLogP4.23
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1303981
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1257591
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4048603
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3,5-dinitrobenzamide
CID 3799118
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
CID 3777798
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-nitrobenzamide
CID 1257559
5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17114865
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-nitrobenzamide
CID 1363778
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4570735
3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide
CID 6457260

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 22779835) is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is AHKINNZNKPFWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-12-10-14(20-24-18-17(30-20)6-3-9-22-18)7-8-16(12)23-21(31)25-19(27)13-4-2-5-15(11-13)26(28)29/h2-11H,1H3,(H2,23,25,27,31).
What are the key properties of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 433.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 22779835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).