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

C21H24N4O5S — CID 41348084

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2cc1OC
InChIInChI=1S/C21H24N4O5S/c1-23(2)10-7-11-24(20(26)14-8-5-6-9-16(14)25(27)28)21-22-15-12-17(29-3)18(30-4)13-19(15)31-21/h5-6,8-9,12-13H,7,10-11H2,1-4H3
InChIKeyKRHLAAJAYCGVIP-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.82
Rot. Bonds9

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

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide (PubChem CID 41348084) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
PubChem CID41348084
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2cc1OC
InChIInChI=1S/C21H24N4O5S/c1-23(2)10-7-11-24(20(26)14-8-5-6-9-16(14)25(27)28)21-22-15-12-17(29-3)18(30-4)13-19(15)31-21/h5-6,8-9,12-13H,7,10-11H2,1-4H3
InChIKeyKRHLAAJAYCGVIP-UHFFFAOYSA-N
XLogP3.82
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.82
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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 44931408
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
CID 41348033
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 43964039
2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348022
4-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964021
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 18563990
4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930767
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44894517

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide (CID 41348084) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide?
The InChIKey is KRHLAAJAYCGVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-23(2)10-7-11-24(20(26)14-8-5-6-9-16(14)25(27)28)21-22-15-12-17(29-3)18(30-4)13-19(15)31-21/h5-6,8-9,12-13H,7,10-11H2,1-4H3.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide has a molecular weight of 444.51 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide is sourced from PubChem (CID 41348084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).