1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C21H32N2O3S — CID 70706508

IUPAC1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCCCCSCc1cc(C(=O)N2CCC(CN3CCCC3=O)CC2)oc1C
InChIInChI=1S/C21H32N2O3S/c1-3-4-12-27-15-18-13-19(26-16(18)2)21(25)22-10-7-17(8-11-22)14-23-9-5-6-20(23)24/h13,17H,3-12,14-15H2,1-2H3
InChIKeyZADSVEYJCAECEI-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.10
Rot. Bonds8

About 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 70706508) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID70706508
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCCCCSCc1cc(C(=O)N2CCC(CN3CCCC3=O)CC2)oc1C
InChIInChI=1S/C21H32N2O3S/c1-3-4-12-27-15-18-13-19(26-16(18)2)21(25)22-10-7-17(8-11-22)14-23-9-5-6-20(23)24/h13,17H,3-12,14-15H2,1-2H3
InChIKeyZADSVEYJCAECEI-UHFFFAOYSA-N
XLogP4.10
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86284670
4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide
CID 90649760
1-[[1-(3-ethylthiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-2-one
CID 56792637
1-[[1-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-yl]methyl]piperidin-2-one
CID 146104045
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide
CID 133268059
4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide
CID 86287084
1-[[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]methyl]piperidin-2-one
CID 119794155
[4-(methylaminomethyl)piperidin-1-yl]-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 119543461

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 70706508) is 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one is CCCCSCc1cc(C(=O)N2CCC(CN3CCCC3=O)CC2)oc1C.
What is the InChIKey of 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZADSVEYJCAECEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-3-4-12-27-15-18-13-19(26-16(18)2)21(25)22-10-7-17(8-11-22)14-23-9-5-6-20(23)24/h13,17H,3-12,14-15H2,1-2H3.
What are the key properties of 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 392.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 70706508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).