N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C22H27BrClN3O2S — CID 44923336

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C22H26BrN3O2S.ClH/c1-4-5-14-28-18-9-6-16(7-10-18)21(27)26(13-12-25(2)3)22-24-19-11-8-17(23)15-20(19)29-22;/h6-11,15H,4-5,12-14H2,1-3H3;1H
InChIKeyTYUBTPAHZFVNOC-UHFFFAOYSA-N
MW512.90 g/mol
LogP5.87
Rot. Bonds9

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44923336) has the molecular formula C22H27BrClN3O2S and a molecular weight of 512.90 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
PubChem CID44923336
Molecular FormulaC22H27BrClN3O2S
Molecular Weight512.90 g/mol
Exact Mass511.07
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C22H26BrN3O2S.ClH/c1-4-5-14-28-18-9-6-16(7-10-18)21(27)26(13-12-25(2)3)22-24-19-11-8-17(23)15-20(19)29-22;/h6-11,15H,4-5,12-14H2,1-3H3;1H
InChIKeyTYUBTPAHZFVNOC-UHFFFAOYSA-N
XLogP5.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16896513
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44923397
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide;hydrochloride
CID 44929762
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-pentoxybenzamide
CID 41344229
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922899

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44923336) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is TYUBTPAHZFVNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S.ClH/c1-4-5-14-28-18-9-6-16(7-10-18)21(27)26(13-12-25(2)3)22-24-19-11-8-17(23)15-20(19)29-22;/h6-11,15H,4-5,12-14H2,1-3H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 512.90 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44923336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).