N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine

C16H26N2O2S — CID 105167535

IUPACN-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csc(C)n1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H26N2O2S/c1-3-17-15(14-11-21-12(2)18-14)13-4-7-20-16(10-13)5-8-19-9-6-16/h11,13,15,17H,3-10H2,1-2H3
InChIKeyXYNPPGGTGQHDRX-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.08
Rot. Bonds4

About N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine

N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine (PubChem CID 105167535) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
PubChem CID105167535
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csc(C)n1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H26N2O2S/c1-3-17-15(14-11-21-12(2)18-14)13-4-7-20-16(10-13)5-8-19-9-6-16/h11,13,15,17H,3-10H2,1-2H3
InChIKeyXYNPPGGTGQHDRX-UHFFFAOYSA-N
XLogP3.08
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105170113
N-[(2-methyl-1,3-thiazol-4-yl)-(oxan-3-yl)methyl]ethanamine
CID 107138881
N-[(3-chlorothiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 105012158
N-[(4,5-dimethylthiophen-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105017030
N-[2,6-dioxaspiro[4.5]decan-9-yl(thiophen-2-yl)methyl]ethanamine
CID 79921515
N-[(2,6-dimethyl-4-pyridinyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107503959
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridin-2-yl)methyl]ethanamine
CID 79907507
N-[(2,5-dichlorothiophen-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107968699
N-[(4,5-dimethylthiophen-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016723
N-[(5-chlorofuran-2-yl)-(2,6-dioxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692712
N-[(4-methoxythiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010344
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine
CID 79908127

Frequently Asked Questions

What is the IUPAC name of N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine (CID 105167535) is N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine is CCNC(c1csc(C)n1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
The InChIKey is XYNPPGGTGQHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-17-15(14-11-21-12(2)18-14)13-4-7-20-16(10-13)5-8-19-9-6-16/h11,13,15,17H,3-10H2,1-2H3.
What are the key properties of N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine?
N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine has a molecular weight of 310.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105167535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).