2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide

C25H31N3O2 — CID 31988858

IUPAC2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CN1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C25H31N3O2/c1-25(2,3)28(16-19-10-5-4-6-11-19)23(29)18-27-15-9-12-20(17-27)24-26-21-13-7-8-14-22(21)30-24/h4-8,10-11,13-14,20H,9,12,15-18H2,1-3H3/t20-/m0/s1
InChIKeyGSHUHTASDYWEGB-FQEVSTJZSA-N
MW405.54 g/mol
LogP4.83
Rot. Bonds5

About 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide

2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide (PubChem CID 31988858) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide
PubChem CID31988858
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CN1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C25H31N3O2/c1-25(2,3)28(16-19-10-5-4-6-11-19)23(29)18-27-15-9-12-20(17-27)24-26-21-13-7-8-14-22(21)30-24/h4-8,10-11,13-14,20H,9,12,15-18H2,1-3H3/t20-/m0/s1
InChIKeyGSHUHTASDYWEGB-FQEVSTJZSA-N
XLogP4.83
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide (CID 31988858) is 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CN1CCC[C@H](c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide?
The InChIKey is GSHUHTASDYWEGB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-25(2,3)28(16-19-10-5-4-6-11-19)23(29)18-27-15-9-12-20(17-27)24-26-21-13-7-8-14-22(21)30-24/h4-8,10-11,13-14,20H,9,12,15-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide?
2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide has a molecular weight of 405.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-benzyl-N-tert-butylacetamide is sourced from PubChem (CID 31988858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).