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

C19H25ClN2O3S2 — CID 45264893

IUPAC(3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C19H24N2O3S2.ClH/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23;/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23);1H/t15-;/m0./s1
InChIKeyVLELULRXBDLFPJ-RSAXXLAASA-N
MW429.01 g/mol
LogP4.41
Rot. Bonds7

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

(3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264893) has the molecular formula C19H25ClN2O3S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264893
Molecular FormulaC19H25ClN2O3S2
Molecular Weight429.01 g/mol
Exact Mass428.10
IUPAC Name(3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl
InChIInChI=1S/C19H24N2O3S2.ClH/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23;/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23);1H/t15-;/m0./s1
InChIKeyVLELULRXBDLFPJ-RSAXXLAASA-N
XLogP4.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 54.41
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 (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264893) is (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1sccc1C.Cl.
What is the InChIKey of (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VLELULRXBDLFPJ-RSAXXLAASA-N. The full InChI is InChI=1S/C19H24N2O3S2.ClH/c1-13-5-10-25-17(13)16(18-14(2)6-11-26-18)20-24-9-8-21-7-3-4-15(12-21)19(22)23;/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,22,23);1H/t15-;/m0./s1.
What are the key properties of (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).