[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate

C24H28N4O3 — CID 57262118

IUPAC[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate
SMILESO=C(O[C@H]1CCCN(Cc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C24H28N4O3/c29-23(30-19-9-7-14-27(17-19)16-18-8-3-5-13-25-18)21-11-4-6-15-28(21)24-26-20-10-1-2-12-22(20)31-24/h1-3,5,8,10,12-13,19,21H,4,6-7,9,11,14-17H2/t19-,21-/m0/s1
InChIKeyPQODJDRAIZUTJL-FPOVZHCZSA-N
MW420.51 g/mol
LogP3.79
Rot. Bonds5

About [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate

[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate (PubChem CID 57262118) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate
PubChem CID57262118
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate
SMILESO=C(O[C@H]1CCCN(Cc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1
InChIInChI=1S/C24H28N4O3/c29-23(30-19-9-7-14-27(17-19)16-18-8-3-5-13-25-18)21-11-4-6-15-28(21)24-26-20-10-1-2-12-22(20)31-24/h1-3,5,8,10,12-13,19,21H,4,6-7,9,11,14-17H2/t19-,21-/m0/s1
InChIKeyPQODJDRAIZUTJL-FPOVZHCZSA-N
XLogP3.79
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate?
The IUPAC name of [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate (CID 57262118) is [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate.
What is the SMILES notation for [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate?
The canonical SMILES for [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate is O=C(O[C@H]1CCCN(Cc2ccccn2)C1)[C@@H]1CCCCN1c1nc2ccccc2o1.
What is the InChIKey of [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate?
The InChIKey is PQODJDRAIZUTJL-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-23(30-19-9-7-14-27(17-19)16-18-8-3-5-13-25-18)21-11-4-6-15-28(21)24-26-20-10-1-2-12-22(20)31-24/h1-3,5,8,10,12-13,19,21H,4,6-7,9,11,14-17H2/t19-,21-/m0/s1.
What are the key properties of [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate?
[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl] (2S)-1-(1,3-benzoxazol-2-yl)piperidine-2-carboxylate is sourced from PubChem (CID 57262118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).