N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride

C21H25ClN4O5S — CID 44931408

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3[N+](=O)[O-])nc12.Cl
InChIInChI=1S/C21H24N4O5S.ClH/c1-23(2)12-7-13-24(20(26)14-8-5-6-9-15(14)25(27)28)21-22-18-16(29-3)10-11-17(30-4)19(18)31-21;/h5-6,8-11H,7,12-13H2,1-4H3;1H
InChIKeyIEUGXRQNAZALSB-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.24
Rot. Bonds9

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride (PubChem CID 44931408) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
PubChem CID44931408
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3[N+](=O)[O-])nc12.Cl
InChIInChI=1S/C21H24N4O5S.ClH/c1-23(2)12-7-13-24(20(26)14-8-5-6-9-15(14)25(27)28)21-22-18-16(29-3)10-11-17(30-4)19(18)31-21;/h5-6,8-11H,7,12-13H2,1-4H3;1H
InChIKeyIEUGXRQNAZALSB-UHFFFAOYSA-N
XLogP4.24
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.24
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-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
CID 41348084
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfanylbenzamide
CID 41046700
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 44924846
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 41348542
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 43986549
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-2-carboxamide
CID 41348574
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 43964321
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
2,4-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348550

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride (CID 44931408) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccccc3[N+](=O)[O-])nc12.Cl.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is IEUGXRQNAZALSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S.ClH/c1-23(2)12-7-13-24(20(26)14-8-5-6-9-15(14)25(27)28)21-22-18-16(29-3)10-11-17(30-4)19(18)31-21;/h5-6,8-11H,7,12-13H2,1-4H3;1H.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 480.97 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44931408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).