N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide

C21H15N5O5S — CID 40983351

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C21H15N5O5S/c1-13-4-2-6-18-19(13)23-21(32-18)24(12-14-5-3-7-22-11-14)20(27)15-8-16(25(28)29)10-17(9-15)26(30)31/h2-11H,12H2,1H3
InChIKeyWXNZMGIJXNNWEJ-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.66
Rot. Bonds6

About N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide

N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983351) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40983351
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C21H15N5O5S/c1-13-4-2-6-18-19(13)23-21(32-18)24(12-14-5-3-7-22-11-14)20(27)15-8-16(25(28)29)10-17(9-15)26(30)31/h2-11H,12H2,1H3
InChIKeyWXNZMGIJXNNWEJ-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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 18572522
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983299
N-(4-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 18587373
3,4-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508208
N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16841720
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966923
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966965
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43967418
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318827
3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939233

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide (CID 40983351) is N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is WXNZMGIJXNNWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5S/c1-13-4-2-6-18-19(13)23-21(32-18)24(12-14-5-3-7-22-11-14)20(27)15-8-16(25(28)29)10-17(9-15)26(30)31/h2-11H,12H2,1H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-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-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).