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

C22H17N5O6S — CID 41055475

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
SMILESCCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C22H17N5O6S/c1-2-33-18-7-5-8-19-20(18)24-22(34-19)25(13-15-6-3-4-9-23-15)21(28)14-10-16(26(29)30)12-17(11-14)27(31)32/h3-12H,2,13H2,1H3
InChIKeyHGKFMWDRQAXRRZ-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.75
Rot. Bonds8

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

N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055475) has the molecular formula C22H17N5O6S and a molecular weight of 479.47 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055475
Molecular FormulaC22H17N5O6S
Molecular Weight479.47 g/mol
Exact Mass479.09
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
SMILESCCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C22H17N5O6S/c1-2-33-18-7-5-8-19-20(18)24-22(34-19)25(13-15-6-3-4-9-23-15)21(28)14-10-16(26(29)30)12-17(11-14)27(31)32/h3-12H,2,13H2,1H3
InChIKeyHGKFMWDRQAXRRZ-UHFFFAOYSA-N
XLogP4.75
TPSA141.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3,4,5-triethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055472
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519165
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519172
4-butoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055429
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055471
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide chloride
CID 53351275
N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055738
5-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986310
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986725
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide (CID 41055475) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide is CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is HGKFMWDRQAXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6S/c1-2-33-18-7-5-8-19-20(18)24-22(34-19)25(13-15-6-3-4-9-23-15)21(28)14-10-16(26(29)30)12-17(11-14)27(31)32/h3-12H,2,13H2,1H3.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 479.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).