methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C28H28F3N5O3S — CID 58366450

IUPACmethyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N5O3S/c1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38)
InChIKeyMHKDINQMLYBJBG-UHFFFAOYSA-N
MW571.63 g/mol
LogP6.91
Rot. Bonds9

About methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366450) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID58366450
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Namemethyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C28H28F3N5O3S/c1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38)
InChIKeyMHKDINQMLYBJBG-UHFFFAOYSA-N
XLogP6.91
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-(3-(1-methyl-1H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 54582045
1-[(3-methylphenyl)methyl]-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-3-carboxamide
CID 90448743
N-(5-benzyl-1,3-thiazol-2-yl)-4-(5-methyl-1H-1,2,3-triazol-1-yl)benzamide
CID 16648816
4-(5-phenyl-1H-1,2,3-triazol-1-yl)-N-(thiazol-2-yl)benzamide
CID 16648878
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 117074736
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169986
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25169987
methyl N-[5-[1-[2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 25170187
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 25170396
3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 25171011
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 25171219
N-[3-[4-(2-methoxyethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 25171220

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366450) is methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is MHKDINQMLYBJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38).
What are the key properties of methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 571.63 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).