1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate

C25H28N2O3S — CID 67349040

IUPAC1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(c1ccccc1)c1ccc(OCC2CCN(C(=O)OCc3cscn3)C2)cc1
InChIInChI=1S/C25H28N2O3S/c1-25(2,20-6-4-3-5-7-20)21-8-10-23(11-9-21)29-15-19-12-13-27(14-19)24(28)30-16-22-17-31-18-26-22/h3-11,17-19H,12-16H2,1-2H3
InChIKeyNWWYCXUJBDIYSK-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.51
Rot. Bonds7

About 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate

1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 67349040) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID67349040
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(c1ccccc1)c1ccc(OCC2CCN(C(=O)OCc3cscn3)C2)cc1
InChIInChI=1S/C25H28N2O3S/c1-25(2,20-6-4-3-5-7-20)21-8-10-23(11-9-21)29-15-19-12-13-27(14-19)24(28)30-16-22-17-31-18-26-22/h3-11,17-19H,12-16H2,1-2H3
InChIKeyNWWYCXUJBDIYSK-UHFFFAOYSA-N
XLogP5.51
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 53329304
1,3-thiazol-4-ylmethyl 4-[2-(4-chlorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327510
1,3-thiazol-4-ylmethyl 4-[2-(4-pyrrol-1-ylphenoxy)ethyl]piperidine-1-carboxylate;1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 159601873
1,3-thiazol-4-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 87356759
1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate
CID 67325989
benzyl (3S)-3-[[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 139394257
1,3-thiazol-4-ylmethyl 4-(2-quinolin-6-yloxyethyl)piperidine-1-carboxylate
CID 67325747
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
[(2S)-3,3-dimethyl-1-oxo-1-[4-(phenoxymethyl)piperidin-1-yl]butan-2-yl]urea
CID 124852461
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 125146059

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 67349040) is 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(c1ccccc1)c1ccc(OCC2CCN(C(=O)OCc3cscn3)C2)cc1.
What is the InChIKey of 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NWWYCXUJBDIYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-25(2,20-6-4-3-5-7-20)21-8-10-23(11-9-21)29-15-19-12-13-27(14-19)24(28)30-16-22-17-31-18-26-22/h3-11,17-19H,12-16H2,1-2H3.
What are the key properties of 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).