2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide

C16H15F3N4O3S — CID 42138989

IUPAC2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(NC(C)=O)nn1
InChIInChI=1S/C16H15F3N4O3S/c1-9(24)20-13-5-6-15(23-22-13)27-8-14(25)21-11-7-10(16(17,18)19)3-4-12(11)26-2/h3-7H,8H2,1-2H3,(H,21,25)(H,20,22,24)
InChIKeyMDDKECPJSVMNHN-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.19
Rot. Bonds6

About 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide

2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 42138989) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
PubChem CID42138989
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(NC(C)=O)nn1
InChIInChI=1S/C16H15F3N4O3S/c1-9(24)20-13-5-6-15(23-22-13)27-8-14(25)21-11-7-10(16(17,18)19)3-4-12(11)26-2/h3-7H,8H2,1-2H3,(H,21,25)(H,20,22,24)
InChIKeyMDDKECPJSVMNHN-UHFFFAOYSA-N
XLogP3.19
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 24793338
CID 24793338
CID 25855349
CID 25855349
CID 25855351
CID 25855351
CID 25855523
CID 25855523
CID 42138991
CID 42138991
CID 42139236
CID 42139236
CID 42139238
CID 42139238
CID 42172344
CID 42172344
CID 42173169
CID 42173169
CID 42173225
CID 42173225
CID 56766241
CID 56766241
CID 25855346
CID 25855346

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide (CID 42138989) is 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is COc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(NC(C)=O)nn1.
What is the InChIKey of 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MDDKECPJSVMNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-9(24)20-13-5-6-15(23-22-13)27-8-14(25)21-11-7-10(16(17,18)19)3-4-12(11)26-2/h3-7H,8H2,1-2H3,(H,21,25)(H,20,22,24).
What are the key properties of 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide?
2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 400.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetamidopyridazin-3-yl)sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 42138989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).