3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate

C19H23F3N2O6S2 — CID 126697293

IUPAC3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCOS(=O)(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C19H23F3N2O6S2/c1-18(2,3)30-17(25)24-12-15-11-23-16(31-15)13-5-7-14(8-6-13)28-9-4-10-29-32(26,27)19(20,21)22/h5-8,11H,4,9-10,12H2,1-3H3,(H,24,25)
InChIKeyJHFUCPXPBHGOAA-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.47
Rot. Bonds9

About 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate

3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate (PubChem CID 126697293) has the molecular formula C19H23F3N2O6S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate
PubChem CID126697293
Molecular FormulaC19H23F3N2O6S2
Molecular Weight496.53 g/mol
Exact Mass496.09
IUPAC Name3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCOS(=O)(=O)C(F)(F)F)cc2)s1
InChIInChI=1S/C19H23F3N2O6S2/c1-18(2,3)30-17(25)24-12-15-11-23-16(31-15)13-5-7-14(8-6-13)28-9-4-10-29-32(26,27)19(20,21)22/h5-8,11H,4,9-10,12H2,1-3H3,(H,24,25)
InChIKeyJHFUCPXPBHGOAA-UHFFFAOYSA-N
XLogP4.47
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate with MolForge

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Related Compounds

2-(2-ethoxyphenyl)-N-[(E)-3-methylsulfonylprop-2-enyl]-1,3-thiazole-5-carboxamide
CID 177642883
N-[(1S,2S)-4,4-difluoro-2-{[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl}cyclohexyl]methanesulfonamide
CID 86709016
N-[(1S,2S)-4,4-difluoro-2-[[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]cyclohexyl]ethanesulfonamide
CID 89927172
N-[(1S,2R)-4,4-difluoro-2-[[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]cyclohexyl]ethanesulfonamide
CID 89927173
N-[(1S,2S)-4,4-difluoro-2-[[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide
CID 89927341
2-[4-[[(1R,2S)-5,5-difluoro-2-[2-(sulfinatoamino)ethyl]cyclohexyl]methoxy]phenyl]-5-methyl-1,3-thiazole
CID 89927368
N-[(1S,2R)-4,4-difluoro-2-[[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]cyclohexyl]methanesulfonamide
CID 89927376
N-[(1S,2R)-4,4-difluoro-2-[[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]methyl]cyclohexyl]cyclopropanesulfonamide
CID 89927387
2-[4-[[(1R,2S)-5,5-difluoro-2-[(sulfinatoamino)methyl]cyclohexyl]methoxy]phenyl]-5-methyl-1,3-thiazole
CID 89927650
tert-butyl N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719291
3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 126719296
tert-butyl N-methyl-N-[[2-[4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719297

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate?
The IUPAC name of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate (CID 126697293) is 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate.
What is the SMILES notation for 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate?
The canonical SMILES for 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate is CC(C)(C)OC(=O)NCc1cnc(-c2ccc(OCCCOS(=O)(=O)C(F)(F)F)cc2)s1.
What is the InChIKey of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate?
The InChIKey is JHFUCPXPBHGOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O6S2/c1-18(2,3)30-17(25)24-12-15-11-23-16(31-15)13-5-7-14(8-6-13)28-9-4-10-29-32(26,27)19(20,21)22/h5-8,11H,4,9-10,12H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate?
3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate has a molecular weight of 496.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl trifluoromethanesulfonate is sourced from PubChem (CID 126697293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).