N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C20H25ClN2O2S — CID 166630048

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)s1
InChIInChI=1S/C20H25ClN2O2S/c21-18-5-4-16(26-18)13-22-10-6-19(17-3-1-2-9-23-17)7-12-25-20(14-19)8-11-24-15-20/h1-5,9,22H,6-8,10-15H2/t19-,20?/m1/s1
InChIKeyZPKLBALPSZKICW-FIWHBWSRSA-N
MW392.95 g/mol
LogP4.18
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166630048) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID166630048
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)s1
InChIInChI=1S/C20H25ClN2O2S/c21-18-5-4-16(26-18)13-22-10-6-19(17-3-1-2-9-23-17)7-12-25-20(14-19)8-11-24-15-20/h1-5,9,22H,6-8,10-15H2/t19-,20?/m1/s1
InChIKeyZPKLBALPSZKICW-FIWHBWSRSA-N
XLogP4.18
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 166630048) is N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Clc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is ZPKLBALPSZKICW-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c21-18-5-4-16(26-18)13-22-10-6-19(17-3-1-2-9-23-17)7-12-25-20(14-19)8-11-24-15-20/h1-5,9,22H,6-8,10-15H2/t19-,20?/m1/s1.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 392.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166630048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).