[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C19H26N4O2S — CID 86284670

IUPAC[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCCCCSCc1cc(C(=O)N2CCN(c3cnccn3)CC2)oc1C
InChIInChI=1S/C19H26N4O2S/c1-3-4-11-26-14-16-12-17(25-15(16)2)19(24)23-9-7-22(8-10-23)18-13-20-5-6-21-18/h5-6,12-13H,3-4,7-11,14H2,1-2H3
InChIKeyPKMXZOQQOWTNDJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.37
Rot. Bonds7

About [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 86284670) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID86284670
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCCCCSCc1cc(C(=O)N2CCN(c3cnccn3)CC2)oc1C
InChIInChI=1S/C19H26N4O2S/c1-3-4-11-26-14-16-12-17(25-15(16)2)19(24)23-9-7-22(8-10-23)18-13-20-5-6-21-18/h5-6,12-13H,3-4,7-11,14H2,1-2H3
InChIKeyPKMXZOQQOWTNDJ-UHFFFAOYSA-N
XLogP3.37
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 118763260
1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 118789604
(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125158161
1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70706508
1-(4-pyrazin-2-ylpiperazin-1-yl)pentan-1-one
CID 143717135
(3,5-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023194
2-pentyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 86053413
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
2-(3-methylphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 13298536
2-hydroxy-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 86284578
(2S)-2-amino-4-methylsulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 61164176
(2S)-2-amino-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one
CID 79024559

Frequently Asked Questions

What is the IUPAC name of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 86284670) is [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is CCCCSCc1cc(C(=O)N2CCN(c3cnccn3)CC2)oc1C.
What is the InChIKey of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PKMXZOQQOWTNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-3-4-11-26-14-16-12-17(25-15(16)2)19(24)23-9-7-22(8-10-23)18-13-20-5-6-21-18/h5-6,12-13H,3-4,7-11,14H2,1-2H3.
What are the key properties of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 374.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 86284670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).