N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride

C19H23ClN4O4S2 — CID 44925897

IUPACN-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(OC)cccc2s1.Cl
InChIInChI=1S/C19H22N4O4S2.ClH/c1-4-21(5-2)11-12-22(18(24)15-9-10-16(28-15)23(25)26)19-20-17-13(27-3)7-6-8-14(17)29-19;/h6-10H,4-5,11-12H2,1-3H3;1H
InChIKeyQWVKQPOZBDJUAZ-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.68
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride (PubChem CID 44925897) has the molecular formula C19H23ClN4O4S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
PubChem CID44925897
Molecular FormulaC19H23ClN4O4S2
Molecular Weight471.00 g/mol
Exact Mass470.08
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(OC)cccc2s1.Cl
InChIInChI=1S/C19H22N4O4S2.ClH/c1-4-21(5-2)11-12-22(18(24)15-9-10-16(28-15)23(25)26)19-20-17-13(27-3)7-6-8-14(17)29-19;/h6-10H,4-5,11-12H2,1-3H3;1H
InChIKeyQWVKQPOZBDJUAZ-UHFFFAOYSA-N
XLogP4.68
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.68
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'}

Analyze N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925954
3-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925874
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44925952
5-bromo-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 16808750
5-chloro-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41345533
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41345001
5-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563786
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800
N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40983424
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
CID 41348033
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 18583405

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride (CID 44925897) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2c(OC)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
The InChIKey is QWVKQPOZBDJUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2.ClH/c1-4-21(5-2)11-12-22(18(24)15-9-10-16(28-15)23(25)26)19-20-17-13(27-3)7-6-8-14(17)29-19;/h6-10H,4-5,11-12H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride has a molecular weight of 471.00 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44925897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).