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

C20H26F3N3O3S — CID 126719291

IUPACtert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCNCC(F)(F)F)cc2)s1
InChIInChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(27)26-12-16-11-25-17(30-16)14-5-7-15(8-6-14)28-10-4-9-24-13-20(21,22)23/h5-8,11,24H,4,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyPEIPSTNPFIEZIP-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.76
Rot. Bonds9

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

tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719291) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719291
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Nametert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCNCC(F)(F)F)cc2)s1
InChIInChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(27)26-12-16-11-25-17(30-16)14-5-7-15(8-6-14)28-10-4-9-24-13-20(21,22)23/h5-8,11,24H,4,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyPEIPSTNPFIEZIP-UHFFFAOYSA-N
XLogP4.76
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
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
N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 166636297
US10335401, No. I-68
CID 139313850
N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293652
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
(1S)-N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 97242264
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
5-Methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 57833969
[2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanol
CID 65574146
1,3-Thiazol-5-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 67380643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719291) is tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCNCC(F)(F)F)cc2)s1.
What is the InChIKey of tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is PEIPSTNPFIEZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(27)26-12-16-11-25-17(30-16)14-5-7-15(8-6-14)28-10-4-9-24-13-20(21,22)23/h5-8,11,24H,4,9-10,12-13H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 445.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).