1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol

C26H31N5O2S — CID 90387846

IUPAC1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol
SMILESOC(C1CCCNC1)C(O)C1CCCN(c2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C26H31N5O2S/c32-25(18-6-3-11-27-14-18)26(33)19-7-4-12-30(16-19)24-10-9-23-28-15-20(31(23)29-24)22-13-17-5-1-2-8-21(17)34-22/h1-2,5,8-10,13,15,18-19,25-27,32-33H,3-4,6-7,11-12,14,16H2
InChIKeyKONVVKRDZLHJDE-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.55
Rot. Bonds5

About 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol

1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol (PubChem CID 90387846) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol.

Molecular Properties

Compound Name1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol
PubChem CID90387846
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol
SMILESOC(C1CCCNC1)C(O)C1CCCN(c2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C26H31N5O2S/c32-25(18-6-3-11-27-14-18)26(33)19-7-4-12-30(16-19)24-10-9-23-28-15-20(31(23)29-24)22-13-17-5-1-2-8-21(17)34-22/h1-2,5,8-10,13,15,18-19,25-27,32-33H,3-4,6-7,11-12,14,16H2
InChIKeyKONVVKRDZLHJDE-UHFFFAOYSA-N
XLogP3.55
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol?
The IUPAC name of 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol (CID 90387846) is 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol.
What is the SMILES notation for 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol?
The canonical SMILES for 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol is OC(C1CCCNC1)C(O)C1CCCN(c2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.
What is the InChIKey of 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol?
The InChIKey is KONVVKRDZLHJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c32-25(18-6-3-11-27-14-18)26(33)19-7-4-12-30(16-19)24-10-9-23-28-15-20(31(23)29-24)22-13-17-5-1-2-8-21(17)34-22/h1-2,5,8-10,13,15,18-19,25-27,32-33H,3-4,6-7,11-12,14,16H2.
What are the key properties of 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol?
1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol has a molecular weight of 477.63 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]piperidin-3-yl]-2-piperidin-3-ylethane-1,2-diol is sourced from PubChem (CID 90387846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).