N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

C20H21N5O5S — CID 41344541

IUPACN-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C20H21N5O5S/c1-12-7-13(2)18-17(8-12)21-20(31-18)23(6-5-22(3)4)19(26)14-9-15(24(27)28)11-16(10-14)25(29)30/h7-11H,5-6H2,1-4H3
InChIKeyJQAVGAQAFJDOMY-UHFFFAOYSA-N
MW443.49 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 41344541) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID41344541
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C20H21N5O5S/c1-12-7-13(2)18-17(8-12)21-20(31-18)23(6-5-22(3)4)19(26)14-9-15(24(27)28)11-16(10-14)25(29)30/h7-11H,5-6H2,1-4H3
InChIKeyJQAVGAQAFJDOMY-UHFFFAOYSA-N
XLogP3.94
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.94
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-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7512791
2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41344539
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,5-dinitrobenzamide
CID 30709345
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924592
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924651
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide;hydrochloride
CID 44924599
5-bromo-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 16808478
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7510953
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489912
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43959093

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (CID 41344541) is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is Cc1cc(C)c2sc(N(CCN(C)C)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is JQAVGAQAFJDOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-12-7-13(2)18-17(8-12)21-20(31-18)23(6-5-22(3)4)19(26)14-9-15(24(27)28)11-16(10-14)25(29)30/h7-11H,5-6H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 443.49 g/mol, XLogP of 3.94, 7 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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 41344541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).