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

C21H28N2O3S2 — CID 10671519

IUPAC(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESCCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC
InChIInChI=1S/C21H28N2O3S2/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)/t17-/m1/s1
InChIKeyZCHANJJDHGASNE-QGZVFWFLSA-N
MW420.60 g/mol
LogP4.50
Rot. Bonds9

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

(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 10671519) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID10671519
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESCCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC
InChIInChI=1S/C21H28N2O3S2/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)/t17-/m1/s1
InChIKeyZCHANJJDHGASNE-QGZVFWFLSA-N
XLogP4.50
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.50
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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Related Compounds

(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 10838603
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-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
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]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
(3R)-1-[2-[bis(2,4-difluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45264900
1-[2-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290
1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54043289

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 10671519) is (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is CCc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1CC.
What is the InChIKey of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is ZCHANJJDHGASNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O3S2/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)/t17-/m1/s1.
What are the key properties of (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 420.60 g/mol, XLogP of 4.50, 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 is sourced from PubChem (CID 10671519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).