N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide

C20H19N5O6S — CID 29137430

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C20H19N5O6S/c26-19(14-11-15(24(27)28)13-16(12-14)25(29)30)23(6-5-22-7-9-31-10-8-22)20-21-17-3-1-2-4-18(17)32-20/h1-4,11-13H,5-10H2
InChIKeySBGDMMPHIYDGQW-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.09
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide

N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide (PubChem CID 29137430) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
PubChem CID29137430
Molecular FormulaC20H19N5O6S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C20H19N5O6S/c26-19(14-11-15(24(27)28)13-16(12-14)25(29)30)23(6-5-22-7-9-31-10-8-22)20-21-17-3-1-2-4-18(17)32-20/h1-4,11-13H,5-10H2
InChIKeySBGDMMPHIYDGQW-UHFFFAOYSA-N
XLogP3.09
TPSA131.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.09
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

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 18581591
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 29071236
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 29137496
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 43997109
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
CID 44929403
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 18583062
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934229

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide (CID 29137430) is N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?
The InChIKey is SBGDMMPHIYDGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S/c26-19(14-11-15(24(27)28)13-16(12-14)25(29)30)23(6-5-22-7-9-31-10-8-22)20-21-17-3-1-2-4-18(17)32-20/h1-4,11-13H,5-10H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide has a molecular weight of 457.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 29137430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).