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

C48H63N5O6S2 — CID 159601873

IUPAC1,3-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
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCC2CCN(C(=O)OCc3cscn3)CC2)cc1.O=C(OCc1cscn1)N1CCC(CCOc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C26H38N2O3S.C22H25N3O3S/c1-25(2,3)18-26(4,5)21-6-8-23(9-7-21)30-15-12-20-10-13-28(14-11-20)24(29)31-16-22-17-32-19-27-22;26-22(28-15-19-16-29-17-23-19)25-12-7-18(8-13-25)9-14-27-21-5-3-20(4-6-21)24-10-1-2-11-24/h6-9,17,19-20H,10-16,18H2,1-5H3;1-6,10-11,16-18H,7-9,12-15H2
InChIKeyMLOQVUYNCSQRKE-UHFFFAOYSA-N
MW870.20 g/mol
LogP11.43
Rot. Bonds15

About 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

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 (PubChem CID 159601873) has the molecular formula C48H63N5O6S2 and a molecular weight of 870.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID159601873
Molecular FormulaC48H63N5O6S2
Molecular Weight870.20 g/mol
Exact Mass869.42
IUPAC Name1,3-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
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCC2CCN(C(=O)OCc3cscn3)CC2)cc1.O=C(OCc1cscn1)N1CCC(CCOc2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C26H38N2O3S.C22H25N3O3S/c1-25(2,3)18-26(4,5)21-6-8-23(9-7-21)30-15-12-20-10-13-28(14-11-20)24(29)31-16-22-17-32-19-27-22;26-22(28-15-19-16-29-17-23-19)25-12-7-18(8-13-25)9-14-27-21-5-3-20(4-6-21)24-10-1-2-11-24/h6-9,17,19-20H,10-16,18H2,1-5H3;1-6,10-11,16-18H,7-9,12-15H2
InChIKeyMLOQVUYNCSQRKE-UHFFFAOYSA-N
XLogP11.43
TPSA108.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.20
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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-quinolin-6-yloxyethyl)piperidine-1-carboxylate
CID 67325747
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 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 67349040
1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate
CID 67325989
1,3-thiazol-2-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327464
1,3-thiazol-5-ylmethyl 4-[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 67326358
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103730250
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(C)(C)c1ccc(OCCC2CCN(C(=O)OCc3cscn3)CC2)cc1.O=C(OCc1cscn1)N1CCC(CCOc2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is MLOQVUYNCSQRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S.C22H25N3O3S/c1-25(2,3)18-26(4,5)21-6-8-23(9-7-21)30-15-12-20-10-13-28(14-11-20)24(29)31-16-22-17-32-19-27-22;26-22(28-15-19-16-29-17-23-19)25-12-7-18(8-13-25)9-14-27-21-5-3-20(4-6-21)24-10-1-2-11-24/h6-9,17,19-20H,10-16,18H2,1-5H3;1-6,10-11,16-18H,7-9,12-15H2.
What are the key properties of 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?
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 has a molecular weight of 870.20 g/mol, XLogP of 11.43, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159601873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).