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

C21H26N6O3S — CID 25024141

IUPACtert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIInChI=1S/C21H26N6O3S/c1-21(2,3)30-20(28)26-10-8-15(9-11-26)19-23-16(13-31-19)12-29-18-6-4-17(5-7-18)27-14-22-24-25-27/h4-7,13-15H,8-12H2,1-3H3
InChIKeyKJWBCMSTLJLFKN-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.81
Rot. Bonds5

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

tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 25024141) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID25024141
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Nametert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1
InChIInChI=1S/C21H26N6O3S/c1-21(2,3)30-20(28)26-10-8-15(9-11-26)19-23-16(13-31-19)12-29-18-6-4-17(5-7-18)27-14-22-24-25-27/h4-7,13-15H,8-12H2,1-3H3
InChIKeyKJWBCMSTLJLFKN-UHFFFAOYSA-N
XLogP3.81
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 25024141) is tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is KJWBCMSTLJLFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-21(2,3)30-20(28)26-10-8-15(9-11-26)19-23-16(13-31-19)12-29-18-6-4-17(5-7-18)27-14-22-24-25-27/h4-7,13-15H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25024141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).