N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide

C27H29N3O2S — CID 43961640

IUPACN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)Cc3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C27H29N3O2S/c1-4-32-23-11-8-12-24-26(23)28-27(33-24)30(18-17-29(2)3)25(31)19-20-13-15-22(16-14-20)21-9-6-5-7-10-21/h5-16H,4,17-19H2,1-3H3
InChIKeyZUEIRSLYNKHRRR-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.50
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide (PubChem CID 43961640) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
PubChem CID43961640
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)Cc3ccc(-c4ccccc4)cc3)nc12
InChIInChI=1S/C27H29N3O2S/c1-4-32-23-11-8-12-24-26(23)28-27(33-24)30(18-17-29(2)3)25(31)19-20-13-15-22(16-14-20)21-9-6-5-7-10-21/h5-16H,4,17-19H2,1-3H3
InChIKeyZUEIRSLYNKHRRR-UHFFFAOYSA-N
XLogP5.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide;hydrochloride
CID 18581467
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide chloride
CID 53351116
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-phenylbenzamide;hydrochloride
CID 44923734
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 7508018
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 7508013
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41343811
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 16808365
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 43960722
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919607

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide (CID 43961640) is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide is CCOc1cccc2sc(N(CCN(C)C)C(=O)Cc3ccc(-c4ccccc4)cc3)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?
The InChIKey is ZUEIRSLYNKHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-4-32-23-11-8-12-24-26(23)28-27(33-24)30(18-17-29(2)3)25(31)19-20-13-15-22(16-14-20)21-9-6-5-7-10-21/h5-16H,4,17-19H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide?
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide has a molecular weight of 459.62 g/mol, XLogP of 5.50, 9 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-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 43961640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).