4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one

C30H38N2O2S — CID 90678296

IUPAC4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCCCC3)cc12
InChIInChI=1S/C30H38N2O2S/c33-27(9-7-19-31-15-3-1-4-16-31)23-12-14-29-26(21-23)25-13-11-24(22-30(25)35-29)28(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2
InChIKeyOYRFMBWRNOFSGO-UHFFFAOYSA-N
MW490.71 g/mol
LogP6.95
Rot. Bonds10

About 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one

4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one (PubChem CID 90678296) has the molecular formula C30H38N2O2S and a molecular weight of 490.71 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one
PubChem CID90678296
Molecular FormulaC30H38N2O2S
Molecular Weight490.71 g/mol
Exact Mass490.27
IUPAC Name4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one
SMILESO=C(CCCN1CCCCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCCCC3)cc12
InChIInChI=1S/C30H38N2O2S/c33-27(9-7-19-31-15-3-1-4-16-31)23-12-14-29-26(21-23)25-13-11-24(22-30(25)35-29)28(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2
InChIKeyOYRFMBWRNOFSGO-UHFFFAOYSA-N
XLogP6.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one?
The IUPAC name of 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one (CID 90678296) is 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one.
What is the SMILES notation for 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one?
The canonical SMILES for 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one is O=C(CCCN1CCCCC1)c1ccc2c(c1)sc1ccc(C(=O)CCCN3CCCCC3)cc12.
What is the InChIKey of 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one?
The InChIKey is OYRFMBWRNOFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2S/c33-27(9-7-19-31-15-3-1-4-16-31)23-12-14-29-26(21-23)25-13-11-24(22-30(25)35-29)28(34)10-8-20-32-17-5-2-6-18-32/h11-14,21-22H,1-10,15-20H2.
What are the key properties of 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one?
4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one has a molecular weight of 490.71 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[7-(4-piperidin-1-ylbutanoyl)dibenzothiophen-2-yl]butan-1-one is sourced from PubChem (CID 90678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).