4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole

C23H21N5OS — CID 166627360

IUPAC4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5cn6ncccc6n5)CC4)n3)cc2c1
InChIInChI=1S/C23H21N5OS/c1-2-5-20-17(4-1)12-21(29-20)19-15-30-23(26-19)16-7-10-27(11-8-16)13-18-14-28-22(25-18)6-3-9-24-28/h1-6,9,12,14-16H,7-8,10-11,13H2
InChIKeyPXXMPTCQKJCFJU-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.98
Rot. Bonds4

About 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole

4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole (PubChem CID 166627360) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
PubChem CID166627360
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
SMILESc1ccc2oc(-c3csc(C4CCN(Cc5cn6ncccc6n5)CC4)n3)cc2c1
InChIInChI=1S/C23H21N5OS/c1-2-5-20-17(4-1)12-21(29-20)19-15-30-23(26-19)16-7-10-27(11-8-16)13-18-14-28-22(25-18)6-3-9-24-28/h1-6,9,12,14-16H,7-8,10-11,13H2
InChIKeyPXXMPTCQKJCFJU-UHFFFAOYSA-N
XLogP4.98
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole (CID 166627360) is 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole is c1ccc2oc(-c3csc(C4CCN(Cc5cn6ncccc6n5)CC4)n3)cc2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
The InChIKey is PXXMPTCQKJCFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-2-5-20-17(4-1)12-21(29-20)19-15-30-23(26-19)16-7-10-27(11-8-16)13-18-14-28-22(25-18)6-3-9-24-28/h1-6,9,12,14-16H,7-8,10-11,13H2.
What are the key properties of 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole?
4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole has a molecular weight of 415.52 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 166627360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).