[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid

C21H27N2O5PS — CID 69099617

IUPAC[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
SMILESCCN(C(=O)C1CCCCN1C(=O)CSCP(=O)(O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H27N2O5PS/c1-2-22(18-11-10-16-7-3-4-8-17(16)13-18)21(25)19-9-5-6-12-23(19)20(24)14-30-15-29(26,27)28/h3-4,7-8,10-11,13,19H,2,5-6,9,12,14-15H2,1H3,(H2,26,27,28)
InChIKeyDCMXVORPAWRGHI-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.44
Rot. Bonds7

About [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid

[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid (PubChem CID 69099617) has the molecular formula C21H27N2O5PS and a molecular weight of 450.50 g/mol. Its IUPAC name is [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
PubChem CID69099617
Molecular FormulaC21H27N2O5PS
Molecular Weight450.50 g/mol
Exact Mass450.14
IUPAC Name[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
SMILESCCN(C(=O)C1CCCCN1C(=O)CSCP(=O)(O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H27N2O5PS/c1-2-22(18-11-10-16-7-3-4-8-17(16)13-18)21(25)19-9-5-6-12-23(19)20(24)14-30-15-29(26,27)28/h3-4,7-8,10-11,13,19H,2,5-6,9,12,14-15H2,1H3,(H2,26,27,28)
InChIKeyDCMXVORPAWRGHI-UHFFFAOYSA-N
XLogP3.44
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 69099546
[2-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid
CID 11237236
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178
(2S)-1-[ethyl(phenyl)carbamoyl]piperidine-2-carboxylic acid
CID 59546398
1-ethylsulfonyl-N-methyl-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 51211462
(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
N-(4-amino-3-nitrophenyl)-N-ethyl-1-methylpyrrolidine-2-carboxamide
CID 66593823
2-chloro-N-ethyl-N-naphthalen-2-ylbenzamide
CID 587064
[3-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]-3-oxo-2-(3-phenylpropanoylamino)propyl]sulfanylmethylphosphonic acid
CID 69099657
[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
CID 11388290
1-acetyl-N-ethyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 4595418

Frequently Asked Questions

What is the IUPAC name of [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?
The IUPAC name of [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid (CID 69099617) is [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid.
What is the SMILES notation for [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?
The canonical SMILES for [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid is CCN(C(=O)C1CCCCN1C(=O)CSCP(=O)(O)O)c1ccc2ccccc2c1.
What is the InChIKey of [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?
The InChIKey is DCMXVORPAWRGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O5PS/c1-2-22(18-11-10-16-7-3-4-8-17(16)13-18)21(25)19-9-5-6-12-23(19)20(24)14-30-15-29(26,27)28/h3-4,7-8,10-11,13,19H,2,5-6,9,12,14-15H2,1H3,(H2,26,27,28).
What are the key properties of [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid?
[2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid has a molecular weight of 450.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[ethyl(naphthalen-2-yl)carbamoyl]piperidin-1-yl]-2-oxoethyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 69099617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).