(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C21H29ClN2O3S2 — CID 45261586

IUPAC(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC.Cl
InChIInChI=1S/C21H28N2O3S2.ClH/c1-3-15-7-12-27-19(15)18(20-16(4-2)8-13-28-20)22-26-11-10-23-9-5-6-17(14-23)21(24)25;/h7-8,12-13,17H,3-6,9-11,14H2,1-2H3,(H,24,25);1H/t17-;/m1./s1
InChIKeyDTPZTZUGTYNTIN-UNTBIKODSA-N
MW457.06 g/mol
LogP4.92
Rot. Bonds9

About (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261586) has the molecular formula C21H29ClN2O3S2 and a molecular weight of 457.06 g/mol. Its IUPAC name is (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261586
Molecular FormulaC21H29ClN2O3S2
Molecular Weight457.06 g/mol
Exact Mass456.13
IUPAC Name(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC.Cl
InChIInChI=1S/C21H28N2O3S2.ClH/c1-3-15-7-12-27-19(15)18(20-16(4-2)8-13-28-20)22-26-11-10-23-9-5-6-17(14-23)21(24)25;/h7-8,12-13,17H,3-6,9-11,14H2,1-2H3,(H,24,25);1H/t17-;/m1./s1
InChIKeyDTPZTZUGTYNTIN-UNTBIKODSA-N
XLogP4.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261586) is (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is CCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC.Cl.
What is the InChIKey of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is DTPZTZUGTYNTIN-UNTBIKODSA-N. The full InChI is InChI=1S/C21H28N2O3S2.ClH/c1-3-15-7-12-27-19(15)18(20-16(4-2)8-13-28-20)22-26-11-10-23-9-5-6-17(14-23)21(24)25;/h7-8,12-13,17H,3-6,9-11,14H2,1-2H3,(H,24,25);1H/t17-;/m1./s1.
What are the key properties of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 457.06 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).