1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate

C19H22F3N3O2S — CID 171824695

IUPAC1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC2CCN(CC(F)(F)F)CC2)cc1)OCc1cncs1
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)12-25-7-5-15(6-8-25)9-14-1-3-16(4-2-14)24-18(26)27-11-17-10-23-13-28-17/h1-4,10,13,15H,5-9,11-12H2,(H,24,26)
InChIKeyGELDAAWHUYMAAU-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.71
Rot. Bonds6

About 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate

1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate (PubChem CID 171824695) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate
PubChem CID171824695
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CC2CCN(CC(F)(F)F)CC2)cc1)OCc1cncs1
InChIInChI=1S/C19H22F3N3O2S/c20-19(21,22)12-25-7-5-15(6-8-25)9-14-1-3-16(4-2-14)24-18(26)27-11-17-10-23-13-28-17/h1-4,10,13,15H,5-9,11-12H2,(H,24,26)
InChIKeyGELDAAWHUYMAAU-UHFFFAOYSA-N
XLogP4.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-5-ylmethyl N-phenylcarbamate
CID 1488974
1,3-thiazol-5-ylmethyl N-(4-methylphenyl)carbamate
CID 1488981
[(1R)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate
CID 67423078
2-[5-[4-[(2,4,5-Trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl carbamate
CID 68298009
2-[5-[4-[(3,5-Difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl carbamate
CID 68298018
[4-[2-(1-Ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]carbamic acid
CID 68720894
Tert-butyl 4-(2-(1-ethyl-4-hydroxypiperidin-4-yl)thiazol-5-yl)-2-fluorophenylcarbamate
CID 68746268
[2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-(1-phenylethyl)carbamate
CID 77289493
[(1R)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1S)-1-phenylethyl]carbamate
CID 123657341
2-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate
CID 123768567
2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]ethyl N-tert-butylcarbamate
CID 123967997
[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl] N-[(1R)-1-phenylethyl]carbamate
CID 140568623

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate (CID 171824695) is 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate is O=C(Nc1ccc(CC2CCN(CC(F)(F)F)CC2)cc1)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate?
The InChIKey is GELDAAWHUYMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c20-19(21,22)12-25-7-5-15(6-8-25)9-14-1-3-16(4-2-14)24-18(26)27-11-17-10-23-13-28-17/h1-4,10,13,15H,5-9,11-12H2,(H,24,26).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate?
1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 171824695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).