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

C22H27N3O2S2 — CID 41320336

IUPACN-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCCc1cccc2sc(N(CCN(C)C)C(=O)CSc3ccc(OC)cc3)nc12
InChIInChI=1S/C22H27N3O2S2/c1-5-16-7-6-8-19-21(16)23-22(29-19)25(14-13-24(2)3)20(26)15-28-18-11-9-17(27-4)10-12-18/h6-12H,5,13-15H2,1-4H3
InChIKeyOCKDRLRDMANBQN-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.55
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 41320336) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID41320336
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCCc1cccc2sc(N(CCN(C)C)C(=O)CSc3ccc(OC)cc3)nc12
InChIInChI=1S/C22H27N3O2S2/c1-5-16-7-6-8-19-21(16)23-22(29-19)25(14-13-24(2)3)20(26)15-28-18-11-9-17(27-4)10-12-18/h6-12H,5,13-15H2,1-4H3
InChIKeyOCKDRLRDMANBQN-UHFFFAOYSA-N
XLogP4.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44937265
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946455
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026276
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-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931753
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302
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)-4-phenylsulfanylbutanamide;hydrochloride
CID 44937443
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (CID 41320336) is N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is CCc1cccc2sc(N(CCN(C)C)C(=O)CSc3ccc(OC)cc3)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is OCKDRLRDMANBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-5-16-7-6-8-19-21(16)23-22(29-19)25(14-13-24(2)3)20(26)15-28-18-11-9-17(27-4)10-12-18/h6-12H,5,13-15H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide?
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 429.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 41320336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).