N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C20H18F3N3O2S — CID 123364043

IUPACN-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1cc2c(cc1-c1nc3c(s1)C=CCC3)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C20H18F3N3O2S/c1-11(27)24-16-9-13-10-26(19(28)20(21,22)23)7-6-12(13)8-14(16)18-25-15-4-2-3-5-17(15)29-18/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,24,27)
InChIKeyDKCIWEIMHFMGNX-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.17
Rot. Bonds2

About N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 123364043) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID123364043
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1cc2c(cc1-c1nc3c(s1)C=CCC3)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C20H18F3N3O2S/c1-11(27)24-16-9-13-10-26(19(28)20(21,22)23)7-6-12(13)8-14(16)18-25-15-4-2-3-5-17(15)29-18/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,24,27)
InChIKeyDKCIWEIMHFMGNX-UHFFFAOYSA-N
XLogP4.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N1-(2,3-dimethylphenyl)-N2-(2-(2-(4-(trifluoromethyl)phenyl)thiazol-4-yl)ethyl)oxalamide
CID 16031954
N-(4-ethylphenyl)-2-[4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 24450442
N1-(3,4-dimethylphenyl)-N2-(2-(4-methyl-2-(m-tolyl)thiazol-5-yl)ethyl)oxalamide
CID 7223026
6-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 10472078
N1-(3,4-dimethylphenyl)-N2-(2-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)ethyl)oxalamide
CID 7216516
N-[(3-acetamido-2,4-dimethylphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1328784
N'-(2,3-Dimethylphenyl)-N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 7216509
N1-(2,3-dimethylphenyl)-N2-(2-(2-(3-fluorophenyl)-4-methylthiazol-5-yl)ethyl)oxalamide
CID 7216542
N'-(3,4-Dimethylphenyl)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-YL]ethyl}ethanediamide
CID 7518245
N'-(3,5-Dimethylphenyl)-N-(2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-YL}ethyl)ethanediamide
CID 22583838
N'-(3,4-dimethylphenyl)-N-(2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethyl)ethanediamide
CID 22583841
N-[2-[(dimethylamino)methyl]-5-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9885656

Frequently Asked Questions

What is the IUPAC name of N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 123364043) is N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(=O)Nc1cc2c(cc1-c1nc3c(s1)C=CCC3)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is DKCIWEIMHFMGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-11(27)24-16-9-13-10-26(19(28)20(21,22)23)7-6-12(13)8-14(16)18-25-15-4-2-3-5-17(15)29-18/h3,5,8-9H,2,4,6-7,10H2,1H3,(H,24,27).
What are the key properties of N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 421.44 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,5-dihydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 123364043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).