(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C21H27ClN2O3S — CID 45261654

IUPAC(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1csc(/C(=N/OCCN2CCC[C@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-15-12-19(27-14-15)20(18-8-4-3-6-16(18)2)22-26-11-10-23-9-5-7-17(13-23)21(24)25;/h3-4,6,8,12,14,17H,5,7,9-11,13H2,1-2H3,(H,24,25);1H/b22-20+;/t17-;/m0./s1
InChIKeyFRDUTDWPJLQIHA-CZLADSTGSA-N
MW422.98 g/mol
LogP4.35
Rot. Bonds7

About (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261654) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261654
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1csc(/C(=N/OCCN2CCC[C@H](C(=O)O)C2)c2ccccc2C)c1.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-15-12-19(27-14-15)20(18-8-4-3-6-16(18)2)22-26-11-10-23-9-5-7-17(13-23)21(24)25;/h3-4,6,8,12,14,17H,5,7,9-11,13H2,1-2H3,(H,24,25);1H/b22-20+;/t17-;/m0./s1
InChIKeyFRDUTDWPJLQIHA-CZLADSTGSA-N
XLogP4.35
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10622168
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
(3R)-1-[2-[2,2-bis(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261563
1-[2-[[(2-fluorophenyl)-(4-fluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 173282529

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261654) is (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1csc(/C(=N/OCCN2CCC[C@H](C(=O)O)C2)c2ccccc2C)c1.Cl.
What is the InChIKey of (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is FRDUTDWPJLQIHA-CZLADSTGSA-N. The full InChI is InChI=1S/C21H26N2O3S.ClH/c1-15-12-19(27-14-15)20(18-8-4-3-6-16(18)2)22-26-11-10-23-9-5-7-17(13-23)21(24)25;/h3-4,6,8,12,14,17H,5,7,9-11,13H2,1-2H3,(H,24,25);1H/b22-20+;/t17-;/m0./s1.
What are the key properties of (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).