6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine

C25H25N3OS — CID 171471530

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine
SMILESCSc1cccc(-c2coc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc23)c1
InChIInChI=1S/C25H25N3OS/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)20-15-24-25(26-16-20)23(17-29-24)19-4-3-5-22(14-19)30-2/h3-9,14-17H,10-13H2,1-2H3
InChIKeyKEUNHJXGYSKQTH-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.64
Rot. Bonds4

About 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine

6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine (PubChem CID 171471530) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine
PubChem CID171471530
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine
SMILESCSc1cccc(-c2coc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc23)c1
InChIInChI=1S/C25H25N3OS/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)20-15-24-25(26-16-20)23(17-29-24)19-4-3-5-22(14-19)30-2/h3-9,14-17H,10-13H2,1-2H3
InChIKeyKEUNHJXGYSKQTH-UHFFFAOYSA-N
XLogP5.64
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine (CID 171471530) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine is CSc1cccc(-c2coc3cc(-c4ccc(N5CCN(C)CC5)cc4)cnc23)c1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine?
The InChIKey is KEUNHJXGYSKQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)20-15-24-25(26-16-20)23(17-29-24)19-4-3-5-22(14-19)30-2/h3-9,14-17H,10-13H2,1-2H3.
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine?
6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine has a molecular weight of 415.56 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfanylphenyl)furo[3,2-b]pyridine is sourced from PubChem (CID 171471530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).