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

C23H29N3OS2 — CID 41026276

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(C)cc3)nc12
InChIInChI=1S/C23H29N3OS2/c1-5-18-8-6-9-20-22(18)24-23(29-20)26(15-7-14-25(3)4)21(27)16-28-19-12-10-17(2)11-13-19/h6,8-13H,5,7,14-16H2,1-4H3
InChIKeyLHVSWHDDRANLKR-UHFFFAOYSA-N
MW427.64 g/mol
LogP5.24
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 41026276) has the molecular formula C23H29N3OS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID41026276
Molecular FormulaC23H29N3OS2
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(C)cc3)nc12
InChIInChI=1S/C23H29N3OS2/c1-5-18-8-6-9-20-22(18)24-23(29-20)26(15-7-14-25(3)4)21(27)16-28-19-12-10-17(2)11-13-19/h6,8-13H,5,7,14-16H2,1-4H3
InChIKeyLHVSWHDDRANLKR-UHFFFAOYSA-N
XLogP5.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931753
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937542
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320336
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931750
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18576539
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931770
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
CID 7577098

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (CID 41026276) is N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is CCc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(C)cc3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is LHVSWHDDRANLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2/c1-5-18-8-6-9-20-22(18)24-23(29-20)26(15-7-14-25(3)4)21(27)16-28-19-12-10-17(2)11-13-19/h6,8-13H,5,7,14-16H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 427.64 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 41026276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).