2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

C19H26N2O5S — CID 119242294

IUPAC2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C19H26N2O5S/c22-17(8-11-26-16-6-2-1-3-7-16)21-10-4-5-15(13-21)19(25)20-9-12-27-14-18(23)24/h1-3,6-7,15H,4-5,8-14H2,(H,20,25)(H,23,24)
InChIKeyJFBLGBCBAKNGFL-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.63
Rot. Bonds10

About 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242294) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242294
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C19H26N2O5S/c22-17(8-11-26-16-6-2-1-3-7-16)21-10-4-5-15(13-21)19(25)20-9-12-27-14-18(23)24/h1-3,6-7,15H,4-5,8-14H2,(H,20,25)(H,23,24)
InChIKeyJFBLGBCBAKNGFL-UHFFFAOYSA-N
XLogP1.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 119629786
1-(3-phenoxypropanoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55965390
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60554234
2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242681
N-methoxy-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60562165
(3S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 52504687
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55993927
(3S)-N-[2-(2,2-diethoxyethoxy)ethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 99797772
1-(3-phenoxypropanoyl)-N-(2-piperidin-3-ylethyl)piperidine-3-carboxamide;hydrochloride
CID 119558659
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride
CID 120945996
N-[(2R)-2-(ethylamino)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 120651023
cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674902

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119242294) is 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)C1CCCN(C(=O)CCOc2ccccc2)C1.
What is the InChIKey of 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is JFBLGBCBAKNGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-17(8-11-26-16-6-2-1-3-7-16)21-10-4-5-15(13-21)19(25)20-9-12-27-14-18(23)24/h1-3,6-7,15H,4-5,8-14H2,(H,20,25)(H,23,24).
What are the key properties of 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 394.49 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).