2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C21H20N4OS3 — CID 16858332

IUPAC2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1nc2c(SCC(=O)N(c3ccccc3)C(C)C)nnc(-c3cccs3)c2s1
InChIInChI=1S/C21H20N4OS3/c1-13(2)25(15-8-5-4-6-9-15)17(26)12-28-21-19-20(29-14(3)22-19)18(23-24-21)16-10-7-11-27-16/h4-11,13H,12H2,1-3H3
InChIKeyBBDVJTCZBMPYKM-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.66
Rot. Bonds6

About 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 16858332) has the molecular formula C21H20N4OS3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID16858332
Molecular FormulaC21H20N4OS3
Molecular Weight440.62 g/mol
Exact Mass440.08
IUPAC Name2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1nc2c(SCC(=O)N(c3ccccc3)C(C)C)nnc(-c3cccs3)c2s1
InChIInChI=1S/C21H20N4OS3/c1-13(2)25(15-8-5-4-6-9-15)17(26)12-28-21-19-20(29-14(3)22-19)18(23-24-21)16-10-7-11-27-16/h4-11,13H,12H2,1-3H3
InChIKeyBBDVJTCZBMPYKM-UHFFFAOYSA-N
XLogP5.66
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858222
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 16858213
2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858323
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-prop-2-enylacetamide
CID 16858320
1-(2,3-dihydroindol-1-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]ethanone
CID 16858218
N-cyclopentyl-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858247
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858243
N-(3-methoxyphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858239
N-phenyl-N-propan-2-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457118
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858269
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 55309277

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 16858332) is 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide is Cc1nc2c(SCC(=O)N(c3ccccc3)C(C)C)nnc(-c3cccs3)c2s1.
What is the InChIKey of 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is BBDVJTCZBMPYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS3/c1-13(2)25(15-8-5-4-6-9-15)17(26)12-28-21-19-20(29-14(3)22-19)18(23-24-21)16-10-7-11-27-16/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 440.62 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 16858332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).