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

C21H15N5O4S — CID 2905162

IUPAC2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O4S/c1-12-15(4-2-5-16(12)26(28)29)19(27)25-21(31)23-14-9-7-13(8-10-14)20-24-18-17(30-20)6-3-11-22-18/h2-11H,1H3,(H2,23,25,27,31)
InChIKeyLSSCZIVGKHNINS-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.23
Rot. Bonds4

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

2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2905162) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2905162
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC Name2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O4S/c1-12-15(4-2-5-16(12)26(28)29)19(27)25-21(31)23-14-9-7-13(8-10-14)20-24-18-17(30-20)6-3-11-22-18/h2-11H,1H3,(H2,23,25,27,31)
InChIKeyLSSCZIVGKHNINS-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

2-methyl-3,5-dinitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 4184801
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]-2-methyl-3-nitrobenzamide
CID 2281557
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670
3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2279563
3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4268018
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-nitrobenzamide
CID 1257559
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 2905162) is 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is LSSCZIVGKHNINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-12-15(4-2-5-16(12)26(28)29)19(27)25-21(31)23-14-9-7-13(8-10-14)20-24-18-17(30-20)6-3-11-22-18/h2-11H,1H3,(H2,23,25,27,31).
What are the key properties of 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide 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 2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2905162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).