1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid

C30H34F3N3O4S2 — CID 130212215

IUPAC1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCS(=O)CC3)cc2C)c(-c2csc(N3CCC(C(=O)O)C(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C30H34F3N3O4S2/c1-19-3-6-27(40-17-22-5-4-21(14-20(22)2)15-35-9-11-42(39)12-10-35)24(13-19)26-18-41-29(34-26)36-8-7-23(28(37)38)25(16-36)30(31,32)33/h3-6,13-14,18,23,25H,7-12,15-17H2,1-2H3,(H,37,38)
InChIKeyPMGISAVGEZYFNU-UHFFFAOYSA-N
MW621.75 g/mol
LogP5.66
Rot. Bonds8

About 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid

1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 130212215) has the molecular formula C30H34F3N3O4S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID130212215
Molecular FormulaC30H34F3N3O4S2
Molecular Weight621.75 g/mol
Exact Mass621.19
IUPAC Name1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCS(=O)CC3)cc2C)c(-c2csc(N3CCC(C(=O)O)C(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C30H34F3N3O4S2/c1-19-3-6-27(40-17-22-5-4-21(14-20(22)2)15-35-9-11-42(39)12-10-35)24(13-19)26-18-41-29(34-26)36-8-7-23(28(37)38)25(16-36)30(31,32)33/h3-6,13-14,18,23,25H,7-12,15-17H2,1-2H3,(H,37,38)
InChIKeyPMGISAVGEZYFNU-UHFFFAOYSA-N
XLogP5.66
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 130215138
4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 130215163
3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71264854
(3R)-1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
CID 130215389
1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
CID 71264990
1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 71264900
2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid
CID 71264819
[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol
CID 130214624
8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 78057576
1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71264608
(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid
CID 130215420
(5S)-3-[4-[2-[[2-cyano-4-[[2-(methoxymethyl)morpholin-4-yl]methyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid (CID 130212215) is 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCS(=O)CC3)cc2C)c(-c2csc(N3CCC(C(=O)O)C(C(F)(F)F)C3)n2)c1.
What is the InChIKey of 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is PMGISAVGEZYFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S2/c1-19-3-6-27(40-17-22-5-4-21(14-20(22)2)15-35-9-11-42(39)12-10-35)24(13-19)26-18-41-29(34-26)36-8-7-23(28(37)38)25(16-36)30(31,32)33/h3-6,13-14,18,23,25H,7-12,15-17H2,1-2H3,(H,37,38).
What are the key properties of 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 621.75 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 130212215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).