N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C18H20N4O4S2 — CID 41348131

IUPACN-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1
InChIInChI=1S/C18H20N4O4S2/c1-20(2)9-4-10-21(17(23)15-7-8-16(27-15)22(24)25)18-19-13-11-12(26-3)5-6-14(13)28-18/h5-8,11H,4,9-10H2,1-3H3
InChIKeyQGFCIRRGFQDZKQ-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.87
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 41348131) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID41348131
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1
InChIInChI=1S/C18H20N4O4S2/c1-20(2)9-4-10-21(17(23)15-7-8-16(27-15)22(24)25)18-19-13-11-12(26-3)5-6-14(13)28-18/h5-8,11H,4,9-10H2,1-3H3
InChIKeyQGFCIRRGFQDZKQ-UHFFFAOYSA-N
XLogP3.87
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.87
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-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
CID 41348033
5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808846
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44930877
N-[3-(dimethylamino)propyl]-4-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512597
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582051
N-[3-(dimethylamino)propyl]-3-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41348203
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 7512619
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808844
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512601
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 41348131) is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is QGFCIRRGFQDZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-20(2)9-4-10-21(17(23)15-7-8-16(27-15)22(24)25)18-19-13-11-12(26-3)5-6-14(13)28-18/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 41348131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).