N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

C22H27N3OS2 — CID 7577036

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccc(C)cc3)sc2c1
InChIInChI=1S/C22H27N3OS2/c1-5-17-8-11-19-20(14-17)28-22(23-19)25(13-12-24(3)4)21(26)15-27-18-9-6-16(2)7-10-18/h6-11,14H,5,12-13,15H2,1-4H3
InChIKeyGJGNLYQBRLADBQ-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.85
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 7577036) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID7577036
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccc(C)cc3)sc2c1
InChIInChI=1S/C22H27N3OS2/c1-5-17-8-11-19-20(14-17)28-22(23-19)25(13-12-24(3)4)21(26)15-27-18-9-6-16(2)7-10-18/h6-11,14H,5,12-13,15H2,1-4H3
InChIKeyGJGNLYQBRLADBQ-UHFFFAOYSA-N
XLogP4.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44927578
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026074
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 43962688
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 43962689
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927588
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44931731
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320277
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927649
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947274
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (CID 7577036) is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is CCc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccc(C)cc3)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is GJGNLYQBRLADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-5-17-8-11-19-20(14-17)28-22(23-19)25(13-12-24(3)4)21(26)15-27-18-9-6-16(2)7-10-18/h6-11,14H,5,12-13,15H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 413.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 7577036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).