N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide

C21H15N5O5S — CID 41055738

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C21H15N5O5S/c1-13-5-6-18-19(8-13)32-21(23-18)24(12-15-4-2-3-7-22-15)20(27)14-9-16(25(28)29)11-17(10-14)26(30)31/h2-11H,12H2,1H3
InChIKeyZBPPAUJQHXSNKA-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.66
Rot. Bonds6

About N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055738) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055738
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C21H15N5O5S/c1-13-5-6-18-19(8-13)32-21(23-18)24(12-15-4-2-3-7-22-15)20(27)14-9-16(25(28)29)11-17(10-14)26(30)31/h2-11H,12H2,1H3
InChIKeyZBPPAUJQHXSNKA-UHFFFAOYSA-N
XLogP4.66
TPSA132.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986453
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986983
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047133
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 43986434
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 40699733
N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 44993421
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 41180061
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055475

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide (CID 41055738) is N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2nc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is ZBPPAUJQHXSNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5S/c1-13-5-6-18-19(8-13)32-21(23-18)24(12-15-4-2-3-7-22-15)20(27)14-9-16(25(28)29)11-17(10-14)26(30)31/h2-11H,12H2,1H3.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 449.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).