(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C18H23ClN2O3S2 — CID 45261584

IUPAC(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=N\OCCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C18H22N2O3S2.ClH/c1-13-6-11-25-17(13)16(15-5-3-10-24-15)19-23-9-8-20-7-2-4-14(12-20)18(21)22;/h3,5-6,10-11,14H,2,4,7-9,12H2,1H3,(H,21,22);1H/b19-16-;/t14-;/m1./s1
InChIKeyNHIGUAVDPCMKFW-FHWHSOKLSA-N
MW414.98 g/mol
LogP4.11
Rot. Bonds7

About (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261584) has the molecular formula C18H23ClN2O3S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261584
Molecular FormulaC18H23ClN2O3S2
Molecular Weight414.98 g/mol
Exact Mass414.08
IUPAC Name(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=N\OCCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl
InChIInChI=1S/C18H22N2O3S2.ClH/c1-13-6-11-25-17(13)16(15-5-3-10-24-15)19-23-9-8-20-7-2-4-14(12-20)18(21)22;/h3,5-6,10-11,14H,2,4,7-9,12H2,1H3,(H,21,22);1H/b19-16-;/t14-;/m1./s1
InChIKeyNHIGUAVDPCMKFW-FHWHSOKLSA-N
XLogP4.11
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.11
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-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261584) is (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccsc1/C(=N\OCCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl.
What is the InChIKey of (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is NHIGUAVDPCMKFW-FHWHSOKLSA-N. The full InChI is InChI=1S/C18H22N2O3S2.ClH/c1-13-6-11-25-17(13)16(15-5-3-10-24-15)19-23-9-8-20-7-2-4-14(12-20)18(21)22;/h3,5-6,10-11,14H,2,4,7-9,12H2,1H3,(H,21,22);1H/b19-16-;/t14-;/m1./s1.
What are the key properties of (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-[(3-methylthiophen-2-yl)-thiophen-2-ylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).