N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide

C19H19BrN4O3S — CID 18563986

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
SMILESCN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H19BrN4O3S/c1-22(2)10-3-11-23(18(25)13-4-7-15(8-5-13)24(26)27)19-21-16-9-6-14(20)12-17(16)28-19/h4-9,12H,3,10-11H2,1-2H3
InChIKeyPICBRBBPULHEPD-UHFFFAOYSA-N
MW463.36 g/mol
LogP4.57
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide (PubChem CID 18563986) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
PubChem CID18563986
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
SMILESCN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H19BrN4O3S/c1-22(2)10-3-11-23(18(25)13-4-7-15(8-5-13)24(26)27)19-21-16-9-6-14(20)12-17(16)28-19/h4-9,12H,3,10-11H2,1-2H3
InChIKeyPICBRBBPULHEPD-UHFFFAOYSA-N
XLogP4.57
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 54.57
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'}

Analyze N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide 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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16799965
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 24892065
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide chloride
CID 53352880
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-dimethylbenzamide
CID 41347274
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 41348680
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide (CID 18563986) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide is CN(C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
The InChIKey is PICBRBBPULHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c1-22(2)10-3-11-23(18(25)13-4-7-15(8-5-13)24(26)27)19-21-16-9-6-14(20)12-17(16)28-19/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide has a molecular weight of 463.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide is sourced from PubChem (CID 18563986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).