2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C26H33N3O2S — CID 162804200

IUPAC2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(-c2cc(C[C@@H]3CNCC[C@H]3CC(=O)NCc3cccs3)no2)cc1
InChIInChI=1S/C26H33N3O2S/c1-26(2,3)21-8-6-18(7-9-21)24-15-22(29-31-24)13-20-16-27-11-10-19(20)14-25(30)28-17-23-5-4-12-32-23/h4-9,12,15,19-20,27H,10-11,13-14,16-17H2,1-3H3,(H,28,30)/t19-,20+/m0/s1
InChIKeyRXCGONVGRUAWSH-VQTJNVASSA-N
MW451.64 g/mol
LogP5.18
Rot. Bonds7

About 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 162804200) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID162804200
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(-c2cc(C[C@@H]3CNCC[C@H]3CC(=O)NCc3cccs3)no2)cc1
InChIInChI=1S/C26H33N3O2S/c1-26(2,3)21-8-6-18(7-9-21)24-15-22(29-31-24)13-20-16-27-11-10-19(20)14-25(30)28-17-23-5-4-12-32-23/h4-9,12,15,19-20,27H,10-11,13-14,16-17H2,1-3H3,(H,28,30)/t19-,20+/m0/s1
InChIKeyRXCGONVGRUAWSH-VQTJNVASSA-N
XLogP5.18
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 162804200) is 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is CC(C)(C)c1ccc(-c2cc(C[C@@H]3CNCC[C@H]3CC(=O)NCc3cccs3)no2)cc1.
What is the InChIKey of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is RXCGONVGRUAWSH-VQTJNVASSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-26(2,3)21-8-6-18(7-9-21)24-15-22(29-31-24)13-20-16-27-11-10-19(20)14-25(30)28-17-23-5-4-12-32-23/h4-9,12,15,19-20,27H,10-11,13-14,16-17H2,1-3H3,(H,28,30)/t19-,20+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 451.64 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 162804200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).