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

C20H15ClN4OS2 — CID 16858101

IUPACN-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
SMILESCc1nc2c(SCC(=O)Nc3cccc(Cl)c3)nnc(-c3ccccc3)c2s1
InChIInChI=1S/C20H15ClN4OS2/c1-12-22-18-19(28-12)17(13-6-3-2-4-7-13)24-25-20(18)27-11-16(26)23-15-9-5-8-14(21)10-15/h2-10H,11H2,1H3,(H,23,26)
InChIKeyRRTIYUGASHECJS-UHFFFAOYSA-N
MW426.95 g/mol
LogP5.45
Rot. Bonds5

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

N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide (PubChem CID 16858101) has the molecular formula C20H15ClN4OS2 and a molecular weight of 426.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
PubChem CID16858101
Molecular FormulaC20H15ClN4OS2
Molecular Weight426.95 g/mol
Exact Mass426.04
IUPAC NameN-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
SMILESCc1nc2c(SCC(=O)Nc3cccc(Cl)c3)nnc(-c3ccccc3)c2s1
InChIInChI=1S/C20H15ClN4OS2/c1-12-22-18-19(28-12)17(13-6-3-2-4-7-13)24-25-20(18)27-11-16(26)23-15-9-5-8-14(21)10-15/h2-10H,11H2,1H3,(H,23,26)
InChIKeyRRTIYUGASHECJS-UHFFFAOYSA-N
XLogP5.45
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858199
N-(4-acetylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858115
N-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858551
2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16858755
N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858768
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858434
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
N-(3-methoxyphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858239
N-(2-ethyl-6-methylphenyl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858838
2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-phenylethanone
CID 16858508

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide (CID 16858101) is N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide is Cc1nc2c(SCC(=O)Nc3cccc(Cl)c3)nnc(-c3ccccc3)c2s1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide?
The InChIKey is RRTIYUGASHECJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4OS2/c1-12-22-18-19(28-12)17(13-6-3-2-4-7-13)24-25-20(18)27-11-16(26)23-15-9-5-8-14(21)10-15/h2-10H,11H2,1H3,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide has a molecular weight of 426.95 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 16858101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).