2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

C26H27F3N4O2S — CID 121336068

IUPAC2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4c(cccc4C(F)(F)F)C3)cc2)s1
InChIInChI=1S/C26H27F3N4O2S/c1-15(30-24(35)23-16(2)31-25(36-23)32-17(3)34)19-9-7-18(8-10-19)13-33-12-11-21-20(14-33)5-4-6-22(21)26(27,28)29/h4-10,15H,11-14H2,1-3H3,(H,30,35)(H,31,32,34)/t15-/m0/s1
InChIKeyFBWGLLJPRXFVJN-HNNXBMFYSA-N
MW516.59 g/mol
LogP5.48
Rot. Bonds6

About 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide

2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 121336068) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID121336068
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4c(cccc4C(F)(F)F)C3)cc2)s1
InChIInChI=1S/C26H27F3N4O2S/c1-15(30-24(35)23-16(2)31-25(36-23)32-17(3)34)19-9-7-18(8-10-19)13-33-12-11-21-20(14-33)5-4-6-22(21)26(27,28)29/h4-10,15H,11-14H2,1-3H3,(H,30,35)(H,31,32,34)/t15-/m0/s1
InChIKeyFBWGLLJPRXFVJN-HNNXBMFYSA-N
XLogP5.48
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-[(benzylcarbamoyl)amino]-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911412
CCR3 Antagonist
CID 11329244
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(2-fluoroethyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 44445872
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-acetamidothiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 16216716
2-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 44425254
(S)-1-(4-(1-(3,5-bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-3-methylurea
CID 44425292
3-(4-(1-(3,5-Bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-1,1-dimethylurea
CID 9986630
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-acetylpiperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
CID 16747712
N-Benzyl-4-methyl-2-(2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl)thiazole-5-carboxamide
CID 24983663
N-benzyl-4-methyl-2-(2-oxo-4-phenethylpyridin-1(2H)-yl)thiazole-5-carboxamide
CID 24984128
N-benzyl-4-methyl-2-(2-oxo-4-phenylpyridin-1(2H)-yl)thiazole-5-carboxamide
CID 24984927
2-(4-Amino-2-oxopyridin-1(2H)-yl)-N-benzyl-4-methylthiazole-5-carboxamide
CID 24985270

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 121336068) is 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4c(cccc4C(F)(F)F)C3)cc2)s1.
What is the InChIKey of 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is FBWGLLJPRXFVJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-15(30-24(35)23-16(2)31-25(36-23)32-17(3)34)19-9-7-18(8-10-19)13-33-12-11-21-20(14-33)5-4-6-22(21)26(27,28)29/h4-10,15H,11-14H2,1-3H3,(H,30,35)(H,31,32,34)/t15-/m0/s1.
What are the key properties of 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide?
2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methyl-N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).