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

C22H27BrClN3O2S2 — CID 44937632

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
SMILESCOc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C22H26BrN3O2S2.ClH/c1-25(2)12-13-26(22-24-19-11-6-16(23)15-20(19)30-22)21(27)5-4-14-29-18-9-7-17(28-3)8-10-18;/h6-11,15H,4-5,12-14H2,1-3H3;1H
InChIKeyODPSVTQHRXZCKB-UHFFFAOYSA-N
MW544.97 g/mol
LogP5.96
Rot. Bonds10

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride (PubChem CID 44937632) has the molecular formula C22H27BrClN3O2S2 and a molecular weight of 544.97 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
PubChem CID44937632
Molecular FormulaC22H27BrClN3O2S2
Molecular Weight544.97 g/mol
Exact Mass543.04
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
SMILESCOc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C22H26BrN3O2S2.ClH/c1-25(2)12-13-26(22-24-19-11-6-16(23)15-20(19)30-22)21(27)5-4-14-29-18-9-7-17(28-3)8-10-18;/h6-11,15H,4-5,12-14H2,1-3H3;1H
InChIKeyODPSVTQHRXZCKB-UHFFFAOYSA-N
XLogP5.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44937731
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085675
N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085763
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324589
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937526
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 41026099
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44929130
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947722
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086759
N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947310

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride (CID 44937632) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride is COc1ccc(SCCCC(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?
The InChIKey is ODPSVTQHRXZCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S2.ClH/c1-25(2)12-13-26(22-24-19-11-6-16(23)15-20(19)30-22)21(27)5-4-14-29-18-9-7-17(28-3)8-10-18;/h6-11,15H,4-5,12-14H2,1-3H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride has a molecular weight of 544.97 g/mol, XLogP of 5.96, 10 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-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride is sourced from PubChem (CID 44937632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).