2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone

C18H30N4O2S — CID 143541023

IUPAC2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
SMILESC=NC1=C(SCO)CN(CC(=O)N2CCN3C(C)CCCC3C2)CC1
InChIInChI=1S/C18H30N4O2S/c1-14-4-3-5-15-10-21(8-9-22(14)15)18(24)12-20-7-6-16(19-2)17(11-20)25-13-23/h14-15,23H,2-13H2,1H3
InChIKeyAJCWKENJDFSXQS-UHFFFAOYSA-N
MW366.53 g/mol
LogP1.37
Rot. Bonds5

About 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone

2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone (PubChem CID 143541023) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
PubChem CID143541023
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
SMILESC=NC1=C(SCO)CN(CC(=O)N2CCN3C(C)CCCC3C2)CC1
InChIInChI=1S/C18H30N4O2S/c1-14-4-3-5-15-10-21(8-9-22(14)15)18(24)12-20-7-6-16(19-2)17(11-20)25-13-23/h14-15,23H,2-13H2,1H3
InChIKeyAJCWKENJDFSXQS-UHFFFAOYSA-N
XLogP1.37
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 59463575
1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 59463558
2-(2-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 58984585
2-(azepan-1-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
CID 131947868
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 143540928
1-(4-cyclobutylpiperazin-1-yl)-2-[6-[(methylideneamino)-[(Z)-prop-1-enyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;ethane
CID 143540927
1-[2-(3-methylpiperidin-1-yl)acetyl]piperidin-4-one
CID 43229392
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
1-(4-cyclobutylpiperazin-1-yl)-2-[2-[(E)-2-(methylideneamino)ethenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 143540872
1-(aziridin-1-yl)-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 130727537
2-(4-cyclopropylidenepiperidin-1-yl)-1-piperidin-1-ylethanone
CID 121184194
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone?
The IUPAC name of 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone (CID 143541023) is 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone?
The canonical SMILES for 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone is C=NC1=C(SCO)CN(CC(=O)N2CCN3C(C)CCCC3C2)CC1.
What is the InChIKey of 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone?
The InChIKey is AJCWKENJDFSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-14-4-3-5-15-10-21(8-9-22(14)15)18(24)12-20-7-6-16(19-2)17(11-20)25-13-23/h14-15,23H,2-13H2,1H3.
What are the key properties of 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone?
2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone has a molecular weight of 366.53 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethylsulfanyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridin-1-yl]-1-(6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone is sourced from PubChem (CID 143541023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).