6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole

C24H22N6S — CID 157405487

IUPAC6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole
SMILESC[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1
InChIInChI=1S/C24H22N6S/c1-16-4-3-10-29(16)23-6-2-5-19(27-23)12-18-13-21(28-30-11-9-25-24(18)30)17-7-8-20-22(14-17)31-15-26-20/h2,5-9,11,13-16H,3-4,10,12H2,1H3/t16-/m0/s1
InChIKeyDYPJKQSPXLYIRY-INIZCTEOSA-N
MW426.55 g/mol
LogP4.98
Rot. Bonds4

About 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole

6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole (PubChem CID 157405487) has the molecular formula C24H22N6S and a molecular weight of 426.55 g/mol. Its IUPAC name is 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole
PubChem CID157405487
Molecular FormulaC24H22N6S
Molecular Weight426.55 g/mol
Exact Mass426.16
IUPAC Name6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole
SMILESC[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1
InChIInChI=1S/C24H22N6S/c1-16-4-3-10-29(16)23-6-2-5-19(27-23)12-18-13-21(28-30-11-9-25-24(18)30)17-7-8-20-22(14-17)31-15-26-20/h2,5-9,11,13-16H,3-4,10,12H2,1H3/t16-/m0/s1
InChIKeyDYPJKQSPXLYIRY-INIZCTEOSA-N
XLogP4.98
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole?
The IUPAC name of 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole (CID 157405487) is 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole is C[C@H]1CCCN1c1cccc(Cc2cc(-c3ccc4ncsc4c3)nn3ccnc23)n1.
What is the InChIKey of 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole?
The InChIKey is DYPJKQSPXLYIRY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N6S/c1-16-4-3-10-29(16)23-6-2-5-19(27-23)12-18-13-21(28-30-11-9-25-24(18)30)17-7-8-20-22(14-17)31-15-26-20/h2,5-9,11,13-16H,3-4,10,12H2,1H3/t16-/m0/s1.
What are the key properties of 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole?
6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole has a molecular weight of 426.55 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 6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole is sourced from PubChem (CID 157405487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).