tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate

C21H26F3N3O4S — CID 126719602

IUPACtert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCN(CCCOc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O4S/c1-20(2,3)31-19(29)26-13-16-12-25-17(32-16)14-6-8-15(9-7-14)30-11-5-10-27(4)18(28)21(22,23)24/h6-9,12H,5,10-11,13H2,1-4H3,(H,26,29)
InChIKeyPXJTZKOQSPWOJI-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.62
Rot. Bonds8

About tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate

tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719602) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719602
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Nametert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCN(CCCOc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O4S/c1-20(2,3)31-19(29)26-13-16-12-25-17(32-16)14-6-8-15(9-7-14)30-11-5-10-27(4)18(28)21(22,23)24/h6-9,12H,5,10-11,13H2,1-4H3,(H,26,29)
InChIKeyPXJTZKOQSPWOJI-UHFFFAOYSA-N
XLogP4.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Thiazol-2-yl)phenyl butylcarbamate
CID 16007307
2-Methyl-2-[4-[[(2-phenyl-1,3-thiazole-5-carbonyl)amino]methyl]phenoxy]propanoic acid
CID 44419009
N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 166636297
US10335401, No. I-68
CID 139313850
N-[4-methyl-1-[[2-(2-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]acetamide
CID 134805971
(2,3-Difluoro-4-methoxybenzyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
CID 50971454
2-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 117088739
4,4-Difluoro-N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-YL]methyl}piperidine-1-carboxamide
CID 122560937
[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 171359278
1,3-Thiazol-5-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 67380643
2-(4-Trifluoromethoxy-phenyl)-thiazole-5-carboxylic acid ethyl ester
CID 72210048
N-[(1S,2S)-4,4-difluoro-2-{[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl}cyclohexyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719602) is tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is CN(CCCOc1ccc(-c2ncc(CNC(=O)OC(C)(C)C)s2)cc1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is PXJTZKOQSPWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-20(2,3)31-19(29)26-13-16-12-25-17(32-16)14-6-8-15(9-7-14)30-11-5-10-27(4)18(28)21(22,23)24/h6-9,12H,5,10-11,13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 473.52 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[3-[methyl-(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).