N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride

C21H25ClN4O6S — CID 18581656

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc12.Cl
InChIInChI=1S/C21H24N4O6S.ClH/c1-2-30-15-5-3-6-17-19(15)22-21(32-17)24(10-4-9-23-11-13-29-14-12-23)20(26)16-7-8-18(31-16)25(27)28;/h3,5-8H,2,4,9-14H2,1H3;1H
InChIKeyUCCXCBQJIURZET-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.99
Rot. Bonds9

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride

N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride (PubChem CID 18581656) has the molecular formula C21H25ClN4O6S and a molecular weight of 496.97 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride
PubChem CID18581656
Molecular FormulaC21H25ClN4O6S
Molecular Weight496.97 g/mol
Exact Mass496.12
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc12.Cl
InChIInChI=1S/C21H24N4O6S.ClH/c1-2-30-15-5-3-6-17-19(15)22-21(32-17)24(10-4-9-23-11-13-29-14-12-23)20(26)16-7-8-18(31-16)25(27)28;/h3,5-8H,2,4,9-14H2,1H3;1H
InChIKeyUCCXCBQJIURZET-UHFFFAOYSA-N
XLogP3.99
TPSA111.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.99
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-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide
CID 18581664
7-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195239
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069434
N-(4-ethoxy-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195160
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581651
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069223
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide;hydrochloride
CID 18583075
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
5-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29069264
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrofuran-2-carboxamide
CID 29137996
3-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069202

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride (CID 18581656) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride is CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc12.Cl.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride?
The InChIKey is UCCXCBQJIURZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S.ClH/c1-2-30-15-5-3-6-17-19(15)22-21(32-17)24(10-4-9-23-11-13-29-14-12-23)20(26)16-7-8-18(31-16)25(27)28;/h3,5-8H,2,4,9-14H2,1H3;1H.
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride has a molecular weight of 496.97 g/mol, XLogP of 3.99, 9 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)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 18581656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).