N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide

C18H28N2O3S — CID 125418154

IUPACN-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
SMILESCC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)CC(C)(C)C)[C@@H]1c1cccs1
InChIInChI=1S/C18H28N2O3S/c1-12(21)20-9-8-18(5,23)16(15(20)13-7-6-10-24-13)19-14(22)11-17(2,3)4/h6-7,10,15-16,23H,8-9,11H2,1-5H3,(H,19,22)/t15-,16-,18+/m0/s1
InChIKeyHWOOHRUIMDVNCH-XYJFISCASA-N
MW352.50 g/mol
LogP2.71
Rot. Bonds3

About N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide

N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 125418154) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
PubChem CID125418154
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
SMILESCC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)CC(C)(C)C)[C@@H]1c1cccs1
InChIInChI=1S/C18H28N2O3S/c1-12(21)20-9-8-18(5,23)16(15(20)13-7-6-10-24-13)19-14(22)11-17(2,3)4/h6-7,10,15-16,23H,8-9,11H2,1-5H3,(H,19,22)/t15-,16-,18+/m0/s1
InChIKeyHWOOHRUIMDVNCH-XYJFISCASA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[4-hydroxy-1-(4-methoxybenzoyl)-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 162888938
N-[(2R,3S,4R)-1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 125417994
N-[1-[(2-chlorophenyl)methyl]-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide
CID 162847346
4-hydroxy-3-[(2-methoxyacetyl)amino]-4-methyl-N-propan-2-yl-2-thiophen-2-ylpiperidine-1-carboxamide
CID 162790441
4-hydroxy-3-[(2-methoxyacetyl)amino]-4-methyl-N-propyl-2-thiophen-2-ylpiperidine-1-carboxamide
CID 162790734
N-[1-(cyclohexanecarbonyl)-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-2-methoxyacetamide
CID 163073903
N-[4-hydroxy-4-methyl-1-(morpholine-4-carbonyl)-2-thiophen-2-ylpiperidin-3-yl]-2-methoxyacetamide
CID 162790737
N-[(2R,3S,4R)-4-hydroxy-4-methyl-1-propyl-2-thiophen-2-ylpiperidin-3-yl]-2-methoxyacetamide
CID 125418298
N-[4-hydroxy-4-methyl-1-(2-phenoxyacetyl)-2-thiophen-2-ylpiperidin-3-yl]benzamide
CID 162790727
N-[1-(cyclopentylmethyl)-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-2-methoxyacetamide
CID 162940206
N-[4-hydroxy-4-methyl-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)piperidin-3-yl]benzamide
CID 162891771
N-[4-hydroxy-4-methyl-1-(3-phenylpropyl)-2-thiophen-2-ylpiperidin-3-yl]cyclopentanecarboxamide
CID 162799348

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide (CID 125418154) is N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide is CC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)CC(C)(C)C)[C@@H]1c1cccs1.
What is the InChIKey of N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?
The InChIKey is HWOOHRUIMDVNCH-XYJFISCASA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-12(21)20-9-8-18(5,23)16(15(20)13-7-6-10-24-13)19-14(22)11-17(2,3)4/h6-7,10,15-16,23H,8-9,11H2,1-5H3,(H,19,22)/t15-,16-,18+/m0/s1.
What are the key properties of N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide?
N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 352.50 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R)-1-acetyl-4-hydroxy-4-methyl-2-thiophen-2-ylpiperidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 125418154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).