3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine

C28H26N2OS — CID 11690699

IUPAC3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine
SMILESc1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C28H26N2OS/c1-2-8-26-24(7-1)28(20-11-14-30(15-12-20)19-23-6-4-16-32-23)25-10-9-21(17-27(25)31-26)22-5-3-13-29-18-22/h1-10,13,16-18,20,28H,11-12,14-15,19H2
InChIKeyZBQPLXOGTWOERJ-UHFFFAOYSA-N
MW438.60 g/mol
LogP6.96
Rot. Bonds4

About 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine

3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine (PubChem CID 11690699) has the molecular formula C28H26N2OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine.

Molecular Properties

Compound Name3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine
PubChem CID11690699
Molecular FormulaC28H26N2OS
Molecular Weight438.60 g/mol
Exact Mass438.18
IUPAC Name3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine
SMILESc1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C28H26N2OS/c1-2-8-26-24(7-1)28(20-11-14-30(15-12-20)19-23-6-4-16-32-23)25-10-9-21(17-27(25)31-26)22-5-3-13-29-18-22/h1-10,13,16-18,20,28H,11-12,14-15,19H2
InChIKeyZBQPLXOGTWOERJ-UHFFFAOYSA-N
XLogP6.96
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine?
The IUPAC name of 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine (CID 11690699) is 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine.
What is the SMILES notation for 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine?
The canonical SMILES for 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine is c1cncc(-c2ccc3c(c2)Oc2ccccc2C3C2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine?
The InChIKey is ZBQPLXOGTWOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2OS/c1-2-8-26-24(7-1)28(20-11-14-30(15-12-20)19-23-6-4-16-32-23)25-10-9-21(17-27(25)31-26)22-5-3-13-29-18-22/h1-10,13,16-18,20,28H,11-12,14-15,19H2.
What are the key properties of 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine?
3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine has a molecular weight of 438.60 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-9H-xanthen-3-yl]pyridine is sourced from PubChem (CID 11690699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).