N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C20H20F3N3O2S2 — CID 90602428

IUPACN-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCN(C)CCN(C(=O)CSc1ccccc1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H20F3N3O2S2/c1-25(2)10-11-26(18(27)13-29-15-6-4-3-5-7-15)19-24-16-9-8-14(12-17(16)30-19)28-20(21,22)23/h3-9,12H,10-11,13H2,1-2H3
InChIKeyNMIYRPXCBQSOGJ-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.88
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 90602428) has the molecular formula C20H20F3N3O2S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID90602428
Molecular FormulaC20H20F3N3O2S2
Molecular Weight455.53 g/mol
Exact Mass455.09
IUPAC NameN-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCN(C)CCN(C(=O)CSc1ccccc1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C20H20F3N3O2S2/c1-25(2)10-11-26(18(27)13-29-15-6-4-3-5-7-15)19-24-16-9-8-14(12-17(16)30-19)28-20(21,22)23/h3-9,12H,10-11,13H2,1-2H3
InChIKeyNMIYRPXCBQSOGJ-UHFFFAOYSA-N
XLogP4.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44927601
N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44931709
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
1-[2-(dimethylamino)ethyl]-3-ethyl-1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 90602655
N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 90602507
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602387
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602586
N-[2-(dimethylamino)ethyl]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90602511
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947274
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41347055

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 90602428) is N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is CN(C)CCN(C(=O)CSc1ccccc1)c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NMIYRPXCBQSOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S2/c1-25(2)10-11-26(18(27)13-29-15-6-4-3-5-7-15)19-24-16-9-8-14(12-17(16)30-19)28-20(21,22)23/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 455.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 90602428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).