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

C21H27ClN2O3S — CID 45264901

IUPAC(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=N\OCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-15-6-3-4-8-18(15)19(20-16(2)9-13-27-20)22-26-12-11-23-10-5-7-17(14-23)21(24)25;/h3-4,6,8-9,13,17H,5,7,10-12,14H2,1-2H3,(H,24,25);1H/b22-19+;/t17-;/m0./s1
InChIKeyCZIAWXYEFQFNKZ-CBLBLLOESA-N
MW422.98 g/mol
LogP4.35
Rot. Bonds7

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

(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264901) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264901
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1/C(=N\OCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C21H26N2O3S.ClH/c1-15-6-3-4-8-18(15)19(20-16(2)9-13-27-20)22-26-12-11-23-10-5-7-17(14-23)21(24)25;/h3-4,6,8-9,13,17H,5,7,10-12,14H2,1-2H3,(H,24,25);1H/b22-19+;/t17-;/m0./s1
InChIKeyCZIAWXYEFQFNKZ-CBLBLLOESA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264901) is (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1/C(=N\OCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl.
What is the InChIKey of (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is CZIAWXYEFQFNKZ-CBLBLLOESA-N. The full InChI is InChI=1S/C21H26N2O3S.ClH/c1-15-6-3-4-8-18(15)19(20-16(2)9-13-27-20)22-26-12-11-23-10-5-7-17(14-23)21(24)25;/h3-4,6,8-9,13,17H,5,7,10-12,14H2,1-2H3,(H,24,25);1H/b22-19+;/t17-;/m0./s1.
What are the key properties of (3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-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)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).