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

C21H28F3N3O3S — CID 126719297

IUPACtert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCN(Cc1cnc(-c2ccc(OCCCNCC(F)(F)F)cc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(28)27(4)13-17-12-26-18(31-17)15-6-8-16(9-7-15)29-11-5-10-25-14-21(22,23)24/h6-9,12,25H,5,10-11,13-14H2,1-4H3
InChIKeyRBIZMJQTMJRMRA-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.10
Rot. Bonds9

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

tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (PubChem CID 126719297) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
PubChem CID126719297
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Nametert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
SMILESCN(Cc1cnc(-c2ccc(OCCCNCC(F)(F)F)cc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(28)27(4)13-17-12-26-18(31-17)15-6-8-16(9-7-15)29-11-5-10-25-14-21(22,23)24/h6-9,12,25H,5,10-11,13-14H2,1-4H3
InChIKeyRBIZMJQTMJRMRA-UHFFFAOYSA-N
XLogP5.10
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]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-(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
[(4S)-4-hydroxy-4-(trifluoromethyl)azepan-1-yl]-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 171359278
5-Methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 57833969
[2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]methanol
CID 65574146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate (CID 126719297) is tert-butyl N-methyl-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-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is CN(Cc1cnc(-c2ccc(OCCCNCC(F)(F)F)cc2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
The InChIKey is RBIZMJQTMJRMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-20(2,3)30-19(28)27(4)13-17-12-26-18(31-17)15-6-8-16(9-7-15)29-11-5-10-25-14-21(22,23)24/h6-9,12,25H,5,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate has a molecular weight of 459.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126719297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).