[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone

C21H29N3O2S — CID 118763260

IUPAC[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCCCCSCc1cc(C(=O)N2CCC(c3ncncc3C)CC2)oc1C
InChIInChI=1S/C21H29N3O2S/c1-4-5-10-27-13-18-11-19(26-16(18)3)21(25)24-8-6-17(7-9-24)20-15(2)12-22-14-23-20/h11-12,14,17H,4-10,13H2,1-3H3
InChIKeyKTIRXLMXJXGQCD-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.74
Rot. Bonds7

About [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone

[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 118763260) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID118763260
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCCCCSCc1cc(C(=O)N2CCC(c3ncncc3C)CC2)oc1C
InChIInChI=1S/C21H29N3O2S/c1-4-5-10-27-13-18-11-19(26-16(18)3)21(25)24-8-6-17(7-9-24)20-15(2)12-22-14-23-20/h11-12,14,17H,4-10,13H2,1-3H3
InChIKeyKTIRXLMXJXGQCD-UHFFFAOYSA-N
XLogP4.74
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86284670
1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70706508
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
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 118789382
[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 95824390
[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
CID 118787753
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
[(3R)-1,1-dioxothiolan-3-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 126428924
(5-ethoxyfuran-2-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 16670370
ethyl 1-(4,5-dimethylfuran-2-carbonyl)piperidine-4-carboxylate
CID 110697653
(1-ethyl-5-methylpyrazol-4-yl)-[4-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 46958851

Frequently Asked Questions

What is the IUPAC name of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 118763260) is [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone is CCCCSCc1cc(C(=O)N2CCC(c3ncncc3C)CC2)oc1C.
What is the InChIKey of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is KTIRXLMXJXGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-5-10-27-13-18-11-19(26-16(18)3)21(25)24-8-6-17(7-9-24)20-15(2)12-22-14-23-20/h11-12,14,17H,4-10,13H2,1-3H3.
What are the key properties of [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone?
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 387.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 118763260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).