N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

C22H26N4O3S — CID 43964858

IUPACN-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(C)c2sc(N(CCCN(C)C)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H26N4O3S/c1-15-6-7-16(2)21-20(15)23-22(30-21)25(13-5-12-24(3)4)19(27)14-17-8-10-18(11-9-17)26(28)29/h6-11H,5,12-14H2,1-4H3
InChIKeyZNXQLGYBKNUIMX-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.35
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide

N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 43964858) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
PubChem CID43964858
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
SMILESCc1ccc(C)c2sc(N(CCCN(C)C)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H26N4O3S/c1-15-6-7-16(2)21-20(15)23-22(30-21)25(13-5-12-24(3)4)19(27)14-17-8-10-18(11-9-17)26(28)29/h6-11H,5,12-14H2,1-4H3
InChIKeyZNXQLGYBKNUIMX-UHFFFAOYSA-N
XLogP4.35
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-nitrophenyl)acetamide
CID 43964861
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718747
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43961512
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 43965161
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41341192
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43964690
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44932136
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838602
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44932137
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43964522

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide (CID 43964858) is N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide is Cc1ccc(C)c2sc(N(CCCN(C)C)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is ZNXQLGYBKNUIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-6-7-16(2)21-20(15)23-22(30-21)25(13-5-12-24(3)4)19(27)14-17-8-10-18(11-9-17)26(28)29/h6-11H,5,12-14H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide?
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 426.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43964858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).