2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine

C15H25N3O2S — CID 79910318

IUPAC2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnn(C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C15H25N3O2S/c1-19-6-4-16-9-13-10-17-18(11-13)14-2-5-20-15(8-14)3-7-21-12-15/h10-11,14,16H,2-9,12H2,1H3
InChIKeyYUXJNUUAHBUWEB-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.85
Rot. Bonds6

About 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 79910318) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
PubChem CID79910318
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnn(C2CCOC3(CCSC3)C2)c1
InChIInChI=1S/C15H25N3O2S/c1-19-6-4-16-9-13-10-17-18(11-13)14-2-5-20-15(8-14)3-7-21-12-15/h10-11,14,16H,2-9,12H2,1H3
InChIKeyYUXJNUUAHBUWEB-UHFFFAOYSA-N
XLogP1.85
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-2-amine
CID 79919128
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919453
N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919582
N-[[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79920806
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79910310
2-methyl-N-[[2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 79910571
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
5-iodo-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridazin-3-one
CID 114553630

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine (CID 79910318) is 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine is COCCNCc1cnn(C2CCOC3(CCSC3)C2)c1.
What is the InChIKey of 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is YUXJNUUAHBUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-19-6-4-16-9-13-10-17-18(11-13)14-2-5-20-15(8-14)3-7-21-12-15/h10-11,14,16H,2-9,12H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 311.45 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 79910318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).