(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride

C21H27ClN2O3S — CID 10622168

IUPAC(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESCc1csc(/C(=N/OCC[NH+]2CCC[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
LogP-0.48
Rot. Bonds7

About (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride

(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride (PubChem CID 10622168) 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]piperidin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
PubChem CID10622168
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]piperidin-1-ium-3-carboxylic acid chloride
SMILESCc1csc(/C(=N/OCC[NH+]2CCC[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
XLogP-0.48
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
(3R)-1-[2-[bis(3-chlorophenyl)methylideneamino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10718678
1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10526608
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10644767
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
N-[2-(cyclohexanecarbonylamino)ethyl]-2-methylbenzamide
CID 108538982
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
CID 7120208
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride?
The IUPAC name of (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride (CID 10622168) is (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for (3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride is Cc1csc(/C(=N/OCC[NH+]2CCC[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]piperidin-1-ium-3-carboxylic acid chloride?
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]piperidin-1-ium-3-carboxylic acid chloride?
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride has a molecular weight of 422.98 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]piperidin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 10622168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).