tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate

C22H28N2O5S — CID 172774319

IUPACtert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1-c1ncc(C)s1
InChIInChI=1S/C22H28N2O5S/c1-14-13-23-19(30-14)18-16(20(25)27-5)7-6-8-17(18)28-15-9-11-24(12-10-15)21(26)29-22(2,3)4/h6-8,13,15H,9-12H2,1-5H3
InChIKeyNJKCNBWTQOUTQI-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 172774319) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
PubChem CID172774319
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nametert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1-c1ncc(C)s1
InChIInChI=1S/C22H28N2O5S/c1-14-13-23-19(30-14)18-16(20(25)27-5)7-6-8-17(18)28-15-9-11-24(12-10-15)21(26)29-22(2,3)4/h6-8,13,15H,9-12H2,1-5H3
InChIKeyNJKCNBWTQOUTQI-UHFFFAOYSA-N
XLogP4.68
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68984474
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 172771702
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
CID 142635894
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-indole-2-carboxylate
CID 53487119
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate (CID 172774319) is tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate is COC(=O)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1-c1ncc(C)s1.
What is the InChIKey of tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is NJKCNBWTQOUTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-14-13-23-19(30-14)18-16(20(25)27-5)7-6-8-17(18)28-15-9-11-24(12-10-15)21(26)29-22(2,3)4/h6-8,13,15H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxycarbonyl-2-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 172774319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).