N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

C22H26N4O5S — CID 43961614

IUPACN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H26N4O5S/c1-13-9-14(2)20-19(10-13)32-22(23-20)25(8-7-24(3)4)21(27)15-11-17(30-5)18(31-6)12-16(15)26(28)29/h9-12H,7-8H2,1-6H3
InChIKeyCWLGNCOWRNKANO-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.05
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43961614) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID43961614
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H26N4O5S/c1-13-9-14(2)20-19(10-13)32-22(23-20)25(8-7-24(3)4)21(27)15-11-17(30-5)18(31-6)12-16(15)26(28)29/h9-12H,7-8H2,1-6H3
InChIKeyCWLGNCOWRNKANO-UHFFFAOYSA-N
XLogP4.05
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.05
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-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961624
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961611
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961617
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961625
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43961512
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44931026
2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
CID 44931082
5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43961138
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927539
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 43961614) is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is CWLGNCOWRNKANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-13-9-14(2)20-19(10-13)32-22(23-20)25(8-7-24(3)4)21(27)15-11-17(30-5)18(31-6)12-16(15)26(28)29/h9-12H,7-8H2,1-6H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 458.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43961614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).