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

C21H24N4O4S2 — CID 29073781

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1C
InChIInChI=1S/C21H24N4O4S2/c1-14-12-16-18(13-15(14)2)31-21(22-16)24(7-3-6-23-8-10-29-11-9-23)20(26)17-4-5-19(30-17)25(27)28/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyNICGGHMRWODGHF-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.25
Rot. Bonds7

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide (PubChem CID 29073781) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
PubChem CID29073781
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1C
InChIInChI=1S/C21H24N4O4S2/c1-14-12-16-18(13-15(14)2)31-21(22-16)24(7-3-6-23-8-10-29-11-9-23)20(26)17-4-5-19(30-17)25(27)28/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyNICGGHMRWODGHF-UHFFFAOYSA-N
XLogP4.25
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.25
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-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 29138189
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583040
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073197
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073730
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7525079
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583430
4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 29138797
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 29070314
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 18583405
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29070280

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide (CID 29073781) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is NICGGHMRWODGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-14-12-16-18(13-15(14)2)31-21(22-16)24(7-3-6-23-8-10-29-11-9-23)20(26)17-4-5-19(30-17)25(27)28/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 29073781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).