4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C26H27N5O3S2 — CID 66695647

IUPAC4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCS(=O)(=O)CC4)cc(Sc4ccccc4)nn23)ccc1C(N)=O
InChIInChI=1S/C26H27N5O3S2/c1-17-13-19(7-8-21(17)25(27)32)23-16-29-26-22(28-15-18-9-11-36(33,34)12-10-18)14-24(30-31(23)26)35-20-5-3-2-4-6-20/h2-8,13-14,16,18,28H,9-12,15H2,1H3,(H2,27,32)
InChIKeyHJKHYHMQLZUBRM-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.19
Rot. Bonds7

About 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 66695647) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
PubChem CID66695647
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Name4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CCS(=O)(=O)CC4)cc(Sc4ccccc4)nn23)ccc1C(N)=O
InChIInChI=1S/C26H27N5O3S2/c1-17-13-19(7-8-21(17)25(27)32)23-16-29-26-22(28-15-18-9-11-36(33,34)12-10-18)14-24(30-31(23)26)35-20-5-3-2-4-6-20/h2-8,13-14,16,18,28H,9-12,15H2,1H3,(H2,27,32)
InChIKeyHJKHYHMQLZUBRM-UHFFFAOYSA-N
XLogP4.19
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 66695647) is 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC4CCS(=O)(=O)CC4)cc(Sc4ccccc4)nn23)ccc1C(N)=O.
What is the InChIKey of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
The InChIKey is HJKHYHMQLZUBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-17-13-19(7-8-21(17)25(27)32)23-16-29-26-22(28-15-18-9-11-36(33,34)12-10-18)14-24(30-31(23)26)35-20-5-3-2-4-6-20/h2-8,13-14,16,18,28H,9-12,15H2,1H3,(H2,27,32).
What are the key properties of 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?
4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 521.67 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1,1-dioxothian-4-yl)methylamino]-6-phenylsulfanylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 66695647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).