[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine

C14H27N3S — CID 79950119

IUPAC[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine
SMILESCC1CC(CN)(N2CCN3CCCCC3C2)CS1
InChIInChI=1S/C14H27N3S/c1-12-8-14(10-15,11-18-12)17-7-6-16-5-3-2-4-13(16)9-17/h12-13H,2-11,15H2,1H3
InChIKeyIHTZWGUQMPISRC-UHFFFAOYSA-N
MW269.46 g/mol
LogP1.38
Rot. Bonds2

About [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine

[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine (PubChem CID 79950119) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine
PubChem CID79950119
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine
SMILESCC1CC(CN)(N2CCN3CCCCC3C2)CS1
InChIInChI=1S/C14H27N3S/c1-12-8-14(10-15,11-18-12)17-7-6-16-5-3-2-4-13(16)9-17/h12-13H,2-11,15H2,1H3
InChIKeyIHTZWGUQMPISRC-UHFFFAOYSA-N
XLogP1.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylcyclohexyl]methanamine
CID 79932333
[3-(azocan-1-yl)-5-methylthiolan-3-yl]methanamine
CID 79949507
[5-methyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)thiolan-3-yl]methanamine
CID 79949642
[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-methylpiperidin-4-yl]methanamine
CID 79932682
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylcycloheptyl]methanamine
CID 79932335
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclopropyl]methanamine
CID 106661320
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylcyclohexyl]methanamine
CID 79941371
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3,3-dimethylcyclohexyl]methanamine
CID 79932848
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclooctyl]methanamine
CID 79937680
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-propylcyclohexyl]methanamine
CID 79917366
[3-(3-ethyl-4-methylpiperazin-1-yl)-5-methylthiolan-3-yl]methanamine
CID 79950463
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylthian-3-yl]methanamine
CID 79952514

Frequently Asked Questions

What is the IUPAC name of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine?
The IUPAC name of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine (CID 79950119) is [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine.
What is the SMILES notation for [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine?
The canonical SMILES for [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine is CC1CC(CN)(N2CCN3CCCCC3C2)CS1.
What is the InChIKey of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine?
The InChIKey is IHTZWGUQMPISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-12-8-14(10-15,11-18-12)17-7-6-16-5-3-2-4-13(16)9-17/h12-13H,2-11,15H2,1H3.
What are the key properties of [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine?
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine has a molecular weight of 269.46 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylthiolan-3-yl]methanamine is sourced from PubChem (CID 79950119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).