N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane

C16H27N3O2S — CID 158027672

IUPACN-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane
SMILESC.CC(=O)NCC(=O)N1CC[C@H](N)[C@H](c2ccccc2)C1.S
InChIInChI=1S/C15H21N3O2.CH4.H2S/c1-11(19)17-9-15(20)18-8-7-14(16)13(10-18)12-5-3-2-4-6-12;;/h2-6,13-14H,7-10,16H2,1H3,(H,17,19);1H4;1H2/t13-,14-;;/m0../s1
InChIKeyFGUHCFHZPWMPBA-AXEKQOJOSA-N
MW325.48 g/mol
LogP1.21
Rot. Bonds3

About N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane

N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane (PubChem CID 158027672) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane.

Molecular Properties

Compound NameN-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane
PubChem CID158027672
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane
SMILESC.CC(=O)NCC(=O)N1CC[C@H](N)[C@H](c2ccccc2)C1.S
InChIInChI=1S/C15H21N3O2.CH4.H2S/c1-11(19)17-9-15(20)18-8-7-14(16)13(10-18)12-5-3-2-4-6-12;;/h2-6,13-14H,7-10,16H2,1H3,(H,17,19);1H4;1H2/t13-,14-;;/m0../s1
InChIKeyFGUHCFHZPWMPBA-AXEKQOJOSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
(3S,4S)-4-amino-3-phenylpiperidine-1-carboxylic acid
CID 134278909
N-[2-oxo-2-(4-oxo-3-phenylpiperidin-1-yl)ethyl]acetamide
CID 11999738
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
1-(3-amino-4-phenylpiperidin-1-yl)butan-1-one
CID 165440593
N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 120747606
(3R,4R)-4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid
CID 87627459
N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
N-[1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 120761183
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[(1S,2S)-1-methyl-2-phenylcyclopropyl]amino]ethanone
CID 90197363

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane?
The IUPAC name of N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane (CID 158027672) is N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane.
What is the SMILES notation for N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane?
The canonical SMILES for N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane is C.CC(=O)NCC(=O)N1CC[C@H](N)[C@H](c2ccccc2)C1.S.
What is the InChIKey of N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane?
The InChIKey is FGUHCFHZPWMPBA-AXEKQOJOSA-N. The full InChI is InChI=1S/C15H21N3O2.CH4.H2S/c1-11(19)17-9-15(20)18-8-7-14(16)13(10-18)12-5-3-2-4-6-12;;/h2-6,13-14H,7-10,16H2,1H3,(H,17,19);1H4;1H2/t13-,14-;;/m0../s1.
What are the key properties of N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane?
N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane has a molecular weight of 325.48 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-4-amino-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;methane;sulfane is sourced from PubChem (CID 158027672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).