[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

C22H26N6O3S — CID 87913905

IUPAC[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCOc3ccccn3)cc2)CC1
InChIInChI=1S/C22H26N6O3S/c1-16(32-21-24-26-27-25-21)18-9-13-28(14-10-18)22(29)31-19-7-5-17(6-8-19)11-15-30-20-4-2-3-12-23-20/h2-8,12,16,18H,9-11,13-15H2,1H3,(H,24,25,26,27)
InChIKeyGBVBJVOAFCDSNO-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.61
Rot. Bonds8

About [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (PubChem CID 87913905) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
PubChem CID87913905
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCOc3ccccn3)cc2)CC1
InChIInChI=1S/C22H26N6O3S/c1-16(32-21-24-26-27-25-21)18-9-13-28(14-10-18)22(29)31-19-7-5-17(6-8-19)11-15-30-20-4-2-3-12-23-20/h2-8,12,16,18H,9-11,13-15H2,1H3,(H,24,25,26,27)
InChIKeyGBVBJVOAFCDSNO-UHFFFAOYSA-N
XLogP3.61
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (CID 87913905) is [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is CC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCOc3ccccn3)cc2)CC1.
What is the InChIKey of [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The InChIKey is GBVBJVOAFCDSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-16(32-21-24-26-27-25-21)18-9-13-28(14-10-18)22(29)31-19-7-5-17(6-8-19)11-15-30-20-4-2-3-12-23-20/h2-8,12,16,18H,9-11,13-15H2,1H3,(H,24,25,26,27).
What are the key properties of [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87913905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).