N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide

C20H22BrN5O2S — CID 16603056

IUPACN-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide
SMILESCc1cc(C)n(-c2ccc(SCC(=O)N(C)CCOc3ccc(Br)cc3)nn2)n1
InChIInChI=1S/C20H22BrN5O2S/c1-14-12-15(2)26(24-14)18-8-9-19(23-22-18)29-13-20(27)25(3)10-11-28-17-6-4-16(21)5-7-17/h4-9,12H,10-11,13H2,1-3H3
InChIKeyYLFBAYLJDHHRIL-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.67
Rot. Bonds8

About N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide

N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide (PubChem CID 16603056) has the molecular formula C20H22BrN5O2S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide
PubChem CID16603056
Molecular FormulaC20H22BrN5O2S
Molecular Weight476.40 g/mol
Exact Mass475.07
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide
SMILESCc1cc(C)n(-c2ccc(SCC(=O)N(C)CCOc3ccc(Br)cc3)nn2)n1
InChIInChI=1S/C20H22BrN5O2S/c1-14-12-15(2)26(24-14)18-8-9-19(23-22-18)29-13-20(27)25(3)10-11-28-17-6-4-16(21)5-7-17/h4-9,12H,10-11,13H2,1-3H3
InChIKeyYLFBAYLJDHHRIL-UHFFFAOYSA-N
XLogP3.67
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide (CID 16603056) is N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide is Cc1cc(C)n(-c2ccc(SCC(=O)N(C)CCOc3ccc(Br)cc3)nn2)n1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide?
The InChIKey is YLFBAYLJDHHRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2S/c1-14-12-15(2)26(24-14)18-8-9-19(23-22-18)29-13-20(27)25(3)10-11-28-17-6-4-16(21)5-7-17/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide?
N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide has a molecular weight of 476.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 16603056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).