N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C21H23N5O4S — CID 26251688

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C21H23N5O4S/c1-3-30-15-5-6-16-19(13-15)31-21(22-16)23-20(27)14-4-7-17(18(12-14)26(28)29)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,27)
InChIKeyULUFJANGMLJRCC-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.61
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 26251688) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID26251688
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C21H23N5O4S/c1-3-30-15-5-6-16-19(13-15)31-21(22-16)23-20(27)14-4-7-17(18(12-14)26(28)29)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,27)
InChIKeyULUFJANGMLJRCC-UHFFFAOYSA-N
XLogP3.61
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
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

1-acetyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-5-carboxamide
CID 35997003
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 47047752
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43988747
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 24651736
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 35997013
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43961891

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 26251688) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is CCOc1ccc2nc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is ULUFJANGMLJRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-3-30-15-5-6-16-19(13-15)31-21(22-16)23-20(27)14-4-7-17(18(12-14)26(28)29)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,27).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 441.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 26251688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).