N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide

C18H17BrN4O4S2 — CID 29138189

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C18H17BrN4O4S2/c19-12-1-2-13-15(11-12)29-18(20-13)22(6-5-21-7-9-27-10-8-21)17(24)14-3-4-16(28-14)23(25)26/h1-4,11H,5-10H2
InChIKeyVCNGPZWGZSLBPH-UHFFFAOYSA-N
MW497.40 g/mol
LogP4.01
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide (PubChem CID 29138189) has the molecular formula C18H17BrN4O4S2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
PubChem CID29138189
Molecular FormulaC18H17BrN4O4S2
Molecular Weight497.40 g/mol
Exact Mass495.99
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C18H17BrN4O4S2/c19-12-1-2-13-15(11-12)29-18(20-13)22(6-5-21-7-9-27-10-8-21)17(24)14-3-4-16(28-14)23(25)26/h1-4,11H,5-10H2
InChIKeyVCNGPZWGZSLBPH-UHFFFAOYSA-N
XLogP4.01
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583040
N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138176
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138194
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 29138202
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 18583236
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 18583405
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997854
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583430
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 16805789
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide (CID 29138189) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide is O=C(c1ccc([N+](=O)[O-])s1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is VCNGPZWGZSLBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S2/c19-12-1-2-13-15(11-12)29-18(20-13)22(6-5-21-7-9-27-10-8-21)17(24)14-3-4-16(28-14)23(25)26/h1-4,11H,5-10H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 497.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 29138189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).