N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine

C16H25N3OS — CID 79908127

IUPACN-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1cnccn1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H25N3OS/c1-2-18-15(14-12-17-6-7-19-14)13-3-8-20-16(11-13)4-9-21-10-5-16/h6-7,12-13,15,18H,2-5,8-11H2,1H3
InChIKeyZLKBGDVYPJDCDE-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.82
Rot. Bonds4

About N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine

N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine (PubChem CID 79908127) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine
PubChem CID79908127
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine
SMILESCCNC(c1cnccn1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H25N3OS/c1-2-18-15(14-12-17-6-7-19-14)13-3-8-20-16(11-13)4-9-21-10-5-16/h6-7,12-13,15,18H,2-5,8-11H2,1H3
InChIKeyZLKBGDVYPJDCDE-UHFFFAOYSA-N
XLogP2.82
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridin-2-yl)methyl]ethanamine
CID 79907507
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrimidin-4-yl)methyl]ethanamine
CID 79909740
N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 106858272
N-ethyl-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914163
N-[(2-methyl-4-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106755665
N-[(5-methyl-3-pyridinyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170790
N-ethyl-2,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 105018116
N-[(2-chlorofuran-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692724
N-[(3-methylcyclopentyl)-pyrazin-2-ylmethyl]ethanamine
CID 65413779
1-(3-chloro-4-pyridinyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105170874
N-[(2-chlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908708
N-[1,9-dioxaspiro[5.5]undecan-4-yl-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 105167535

Frequently Asked Questions

What is the IUPAC name of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine?
The IUPAC name of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine (CID 79908127) is N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine?
The canonical SMILES for N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine is CCNC(c1cnccn1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine?
The InChIKey is ZLKBGDVYPJDCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-18-15(14-12-17-6-7-19-14)13-3-8-20-16(11-13)4-9-21-10-5-16/h6-7,12-13,15,18H,2-5,8-11H2,1H3.
What are the key properties of N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine?
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine has a molecular weight of 307.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyrazin-2-yl)methyl]ethanamine is sourced from PubChem (CID 79908127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).