N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine

C14H27N3O2S — CID 79925293

IUPACN-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCN2CCN3CCCCC3C2)C1
InChIInChI=1S/C14H27N3O2S/c18-20(19)10-4-13(12-20)15-5-7-16-8-9-17-6-2-1-3-14(17)11-16/h13-15H,1-12H2
InChIKeyQUTSYYQFIRMNQH-UHFFFAOYSA-N
MW301.46 g/mol
LogP-0.07
Rot. Bonds4

About N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine

N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 79925293) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID79925293
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC NameN-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCN2CCN3CCCCC3C2)C1
InChIInChI=1S/C14H27N3O2S/c18-20(19)10-4-13(12-20)15-5-7-16-8-9-17-6-2-1-3-14(17)11-16/h13-15H,1-12H2
InChIKeyQUTSYYQFIRMNQH-UHFFFAOYSA-N
XLogP-0.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-methoxypiperidin-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 102968388
1,1-dioxo-N-(2-thiomorpholin-4-ylethyl)thiolan-3-amine
CID 62574345
N-[2-(4-ethylpiperidin-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 55089467
N-[2-(2-ethylmorpholin-4-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62560596
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-2-methylpropan-2-amine
CID 79931860
N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-2-methylcyclohexan-1-amine
CID 79945993
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]prop-2-yn-1-amine
CID 79935542
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(dicyclopropylmethyl)ethanamine
CID 79917075
4-methyl-N-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]cyclohexan-1-amine
CID 63167536
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80521283
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
2-propyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;yttrium(3+)
CID 23593660

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine (CID 79925293) is N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCN2CCN3CCCCC3C2)C1.
What is the InChIKey of N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is QUTSYYQFIRMNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c18-20(19)10-4-13(12-20)15-5-7-16-8-9-17-6-2-1-3-14(17)11-16/h13-15H,1-12H2.
What are the key properties of N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine?
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 301.46 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 79925293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).