N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine

C16H27N3OS — CID 105170671

IUPACN-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)nn1C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H27N3OS/c1-4-17-15(14-9-12(2)18-19(14)3)13-5-7-20-16(10-13)6-8-21-11-16/h9,13,15,17H,4-8,10-11H2,1-3H3
InChIKeyAMRLPKFFWIDDRD-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.68
Rot. Bonds4

About N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine

N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine (PubChem CID 105170671) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
PubChem CID105170671
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)nn1C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C16H27N3OS/c1-4-17-15(14-9-12(2)18-19(14)3)13-5-7-20-16(10-13)6-8-21-11-16/h9,13,15,17H,4-8,10-11H2,1-3H3
InChIKeyAMRLPKFFWIDDRD-UHFFFAOYSA-N
XLogP2.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(2,5-dimethylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170134
1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105170872
N-[(2-methyl-4-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106755665
N-[(3-methylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105017670
N-[(5-methyl-3-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170790
N-[(2-chlorofuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692724
[(2,5-dimethylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325481
N-[(2-chlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908708
N-[(2,5-dimethylpyrazol-3-yl)-(oxan-3-yl)methyl]ethanamine
CID 107138704
N-[(2,5-dimethylpyrazol-3-yl)-(3-methylcyclohexyl)methyl]ethanamine
CID 105155834
[(2,6-dimethyl-4-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 107504849
N-[(2-methylpyrazol-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105166196

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine (CID 105170671) is N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine is CCNC(c1cc(C)nn1C)C1CCOC2(CCSC2)C1.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
The InChIKey is AMRLPKFFWIDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-4-17-15(14-9-12(2)18-19(14)3)13-5-7-20-16(10-13)6-8-21-11-16/h9,13,15,17H,4-8,10-11H2,1-3H3.
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine?
N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine is sourced from PubChem (CID 105170671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).