1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline

C29H31N5S — CID 21478506

IUPAC1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3cccs3)CC1)C2
InChIInChI=1S/C29H31N5S/c1-22-30-31-28-21-33(25-11-5-6-12-26(25)34(22)28)17-8-16-32-18-14-24(15-19-32)29(27-13-7-20-35-27)23-9-3-2-4-10-23/h2-7,9-13,20H,8,14-19,21H2,1H3
InChIKeyHZTIKCQMFKALTK-UHFFFAOYSA-N
MW481.67 g/mol
LogP5.95
Rot. Bonds6

About 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline

1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 21478506) has the molecular formula C29H31N5S and a molecular weight of 481.67 g/mol. Its IUPAC name is 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID21478506
Molecular FormulaC29H31N5S
Molecular Weight481.67 g/mol
Exact Mass481.23
IUPAC Name1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3cccs3)CC1)C2
InChIInChI=1S/C29H31N5S/c1-22-30-31-28-21-33(25-11-5-6-12-26(25)34(22)28)17-8-16-32-18-14-24(15-19-32)29(27-13-7-20-35-27)23-9-3-2-4-10-23/h2-7,9-13,20H,8,14-19,21H2,1H3
InChIKeyHZTIKCQMFKALTK-UHFFFAOYSA-N
XLogP5.95
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 21478506) is 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3cccs3)CC1)C2.
What is the InChIKey of 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is HZTIKCQMFKALTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5S/c1-22-30-31-28-21-33(25-11-5-6-12-26(25)34(22)28)17-8-16-32-18-14-24(15-19-32)29(27-13-7-20-35-27)23-9-3-2-4-10-23/h2-7,9-13,20H,8,14-19,21H2,1H3.
What are the key properties of 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 481.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-[4-[phenyl(thiophen-2-yl)methylidene]piperidin-1-yl]propyl]-4H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 21478506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).