2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide

C21H35N3O2 — CID 40777341

IUPAC2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1
InChIInChI=1S/C21H35N3O2/c1-15(2)23-21(25)12-17-8-9-22-14-18(17)11-19-13-20(26-24-19)10-16-6-4-3-5-7-16/h13,15-18,22H,3-12,14H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyYBXBFYKBDIQLPO-ROUUACIJSA-N
MW361.53 g/mol
LogP3.48
Rot. Bonds7

About 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide

2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide (PubChem CID 40777341) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide
PubChem CID40777341
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1
InChIInChI=1S/C21H35N3O2/c1-15(2)23-21(25)12-17-8-9-22-14-18(17)11-19-13-20(26-24-19)10-16-6-4-3-5-7-16/h13,15-18,22H,3-12,14H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyYBXBFYKBDIQLPO-ROUUACIJSA-N
XLogP3.48
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide (CID 40777341) is 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide?
The InChIKey is YBXBFYKBDIQLPO-ROUUACIJSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-15(2)23-21(25)12-17-8-9-22-14-18(17)11-19-13-20(26-24-19)10-16-6-4-3-5-7-16/h13,15-18,22H,3-12,14H2,1-2H3,(H,23,25)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide?
2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide has a molecular weight of 361.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 40777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).