N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

C21H22N4O4S — CID 18581591

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C21H22N4O4S/c26-20(16-5-3-6-17(15-16)25(27)28)24(10-4-9-23-11-13-29-14-12-23)21-22-18-7-1-2-8-19(18)30-21/h1-3,5-8,15H,4,9-14H2
InChIKeyBKBSKEZOGOPNBC-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.57
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (PubChem CID 18581591) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
PubChem CID18581591
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccccc2s1
InChIInChI=1S/C21H22N4O4S/c26-20(16-5-3-6-17(15-16)25(27)28)24(10-4-9-23-11-13-29-14-12-23)21-22-18-7-1-2-8-19(18)30-21/h1-3,5-8,15H,4,9-14H2
InChIKeyBKBSKEZOGOPNBC-UHFFFAOYSA-N
XLogP3.57
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 29071236
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934229
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 18581786
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 29137496
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44934172
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615664
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 29070314

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (CID 18581591) is N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The InChIKey is BKBSKEZOGOPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-20(16-5-3-6-17(15-16)25(27)28)24(10-4-9-23-11-13-29-14-12-23)21-22-18-7-1-2-8-19(18)30-21/h1-3,5-8,15H,4,9-14H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 18581591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).