[5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone

C24H26N2O2S — CID 22585660

IUPAC[5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
SMILESCc1ccccc1CSCc1ccc(C(=O)N2CCC(c3ccncc3)CC2)o1
InChIInChI=1S/C24H26N2O2S/c1-18-4-2-3-5-21(18)16-29-17-22-6-7-23(28-22)24(27)26-14-10-20(11-15-26)19-8-12-25-13-9-19/h2-9,12-13,20H,10-11,14-17H2,1H3
InChIKeyPQHSTGXIZHCSAU-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.44
Rot. Bonds6

About [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone

[5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone (PubChem CID 22585660) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
PubChem CID22585660
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name[5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
SMILESCc1ccccc1CSCc1ccc(C(=O)N2CCC(c3ccncc3)CC2)o1
InChIInChI=1S/C24H26N2O2S/c1-18-4-2-3-5-21(18)16-29-17-22-6-7-23(28-22)24(27)26-14-10-20(11-15-26)19-8-12-25-13-9-19/h2-9,12-13,20H,10-11,14-17H2,1H3
InChIKeyPQHSTGXIZHCSAU-UHFFFAOYSA-N
XLogP5.44
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone (CID 22585660) is [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone is Cc1ccccc1CSCc1ccc(C(=O)N2CCC(c3ccncc3)CC2)o1.
What is the InChIKey of [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
The InChIKey is PQHSTGXIZHCSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-18-4-2-3-5-21(18)16-29-17-22-6-7-23(28-22)24(27)26-14-10-20(11-15-26)19-8-12-25-13-9-19/h2-9,12-13,20H,10-11,14-17H2,1H3.
What are the key properties of [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
[5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone has a molecular weight of 406.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 22585660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).