(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide

C16H30N2O5S — CID 95776489

IUPAC(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCC[C@H](C(=O)NCCOCCS(C)(=O)=O)C1
InChIInChI=1S/C16H30N2O5S/c1-16(2,3)15(20)18-8-5-6-13(12-18)14(19)17-7-9-23-10-11-24(4,21)22/h13H,5-12H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyOZYMEGIFBFHDMT-ZDUSSCGKSA-N
MW362.49 g/mol
LogP0.45
Rot. Bonds7

About (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide

(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide (PubChem CID 95776489) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide
PubChem CID95776489
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Name(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCC[C@H](C(=O)NCCOCCS(C)(=O)=O)C1
InChIInChI=1S/C16H30N2O5S/c1-16(2,3)15(20)18-8-5-6-13(12-18)14(19)17-7-9-23-10-11-24(4,21)22/h13H,5-12H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyOZYMEGIFBFHDMT-ZDUSSCGKSA-N
XLogP0.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-propylpiperidine-3-carboxamide
CID 47986666
1-(2,2-dimethylpropanoyl)-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 47989754
1-(2,2-dimethylpropanoyl)-N-methylpiperidine-3-carboxamide
CID 47406835
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
1-(2,2-dimethylpropanoyl)-N-(3-hydroxy-3-phenylpropyl)piperidine-3-carboxamide
CID 111471679
1-(2,2-dimethylpropanoyl)piperidine-3-carbohydrazide
CID 54793989
2-[2-[(1-acetylpiperidine-3-carbonyl)amino]ethoxy]acetic acid
CID 79457879
(3R)-N-(3-anilinopropyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 95307693
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
N-[2-(2-methoxyethoxy)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 55685553
(3R)-1-(2,2-dimethylpropanoyl)-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 95149532
1-(2,2-dimethylpropanoyl)-N-[2-(N-methylanilino)ethyl]piperidine-3-carboxamide
CID 47989978

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide (CID 95776489) is (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide is CC(C)(C)C(=O)N1CCC[C@H](C(=O)NCCOCCS(C)(=O)=O)C1.
What is the InChIKey of (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is OZYMEGIFBFHDMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-16(2,3)15(20)18-8-5-6-13(12-18)14(19)17-7-9-23-10-11-24(4,21)22/h13H,5-12H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide?
(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 362.49 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95776489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).