3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine

C12H15N3S — CID 70828647

IUPAC3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESSn1cc(C2CCNCC2)c2cccnc21
InChIInChI=1S/C12H15N3S/c16-15-8-11(9-3-6-13-7-4-9)10-2-1-5-14-12(10)15/h1-2,5,8-9,13,16H,3-4,6-7H2
InChIKeyFKUHDPIQJIMHLB-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.20
Rot. Bonds1

About 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine

3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine (PubChem CID 70828647) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine
PubChem CID70828647
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine
SMILESSn1cc(C2CCNCC2)c2cccnc21
InChIInChI=1S/C12H15N3S/c16-15-8-11(9-3-6-13-7-4-9)10-2-1-5-14-12(10)15/h1-2,5,8-9,13,16H,3-4,6-7H2
InChIKeyFKUHDPIQJIMHLB-UHFFFAOYSA-N
XLogP2.20
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine (CID 70828647) is 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine is Sn1cc(C2CCNCC2)c2cccnc21.
What is the InChIKey of 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine?
The InChIKey is FKUHDPIQJIMHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c16-15-8-11(9-3-6-13-7-4-9)10-2-1-5-14-12(10)15/h1-2,5,8-9,13,16H,3-4,6-7H2.
What are the key properties of 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine?
3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine has a molecular weight of 233.34 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-1-sulfanylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70828647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).