N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C20H24N4O4S2 — CID 41345001

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C20H24N4O4S2/c1-4-22(5-2)11-12-23(19(25)16-9-10-18(29-16)24(26)27)20-21-15-8-7-14(28-6-3)13-17(15)30-20/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyXMZDPVBQYZKIBP-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.65
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 41345001) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID41345001
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C20H24N4O4S2/c1-4-22(5-2)11-12-23(19(25)16-9-10-18(29-16)24(26)27)20-21-15-8-7-14(28-6-3)13-17(15)30-20/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyXMZDPVBQYZKIBP-UHFFFAOYSA-N
XLogP4.65
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.65
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

5-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925225
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925219
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959342
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43960478
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925210
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 41345005
2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107231
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43961891
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 41344916

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 41345001) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is XMZDPVBQYZKIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-4-22(5-2)11-12-23(19(25)16-9-10-18(29-16)24(26)27)20-21-15-8-7-14(28-6-3)13-17(15)30-20/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.65, 10 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-(6-ethoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 41345001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).