(2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone

C18H22N2O2S — CID 71800704

IUPAC(2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(CSc3ccccn3)CC2)c(C)o1
InChIInChI=1S/C18H22N2O2S/c1-13-11-16(14(2)22-13)18(21)20-9-6-15(7-10-20)12-23-17-5-3-4-8-19-17/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3
InChIKeySNPXPVIFQHMSKC-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.94
Rot. Bonds4

About (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone (PubChem CID 71800704) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
PubChem CID71800704
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(CSc3ccccn3)CC2)c(C)o1
InChIInChI=1S/C18H22N2O2S/c1-13-11-16(14(2)22-13)18(21)20-9-6-15(7-10-20)12-23-17-5-3-4-8-19-17/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3
InChIKeySNPXPVIFQHMSKC-UHFFFAOYSA-N
XLogP3.94
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone (CID 71800704) is (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(CSc3ccccn3)CC2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
The InChIKey is SNPXPVIFQHMSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-11-16(14(2)22-13)18(21)20-9-6-15(7-10-20)12-23-17-5-3-4-8-19-17/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3.
What are the key properties of (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone has a molecular weight of 330.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 71800704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).