2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H15F3N4O2S3 — CID 18562689

IUPAC2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C21H15F3N4O2S3/c1-12-19(33-20(25-12)16-3-2-10-31-16)15-8-9-18(28-27-15)32-11-17(29)26-13-4-6-14(7-5-13)30-21(22,23)24/h2-10H,11H2,1H3,(H,26,29)
InChIKeyPKMBSBUMBQKYJK-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.27
Rot. Bonds7

About 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 18562689) has the molecular formula C21H15F3N4O2S3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID18562689
Molecular FormulaC21H15F3N4O2S3
Molecular Weight508.57 g/mol
Exact Mass508.03
IUPAC Name2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C21H15F3N4O2S3/c1-12-19(33-20(25-12)16-3-2-10-31-16)15-8-9-18(28-27-15)32-11-17(29)26-13-4-6-14(7-5-13)30-21(22,23)24/h2-10H,11H2,1H3,(H,26,29)
InChIKeyPKMBSBUMBQKYJK-UHFFFAOYSA-N
XLogP6.27
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 18562689) is 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1nc(-c2cccs2)sc1-c1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is PKMBSBUMBQKYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S3/c1-12-19(33-20(25-12)16-3-2-10-31-16)15-8-9-18(28-27-15)32-11-17(29)26-13-4-6-14(7-5-13)30-21(22,23)24/h2-10H,11H2,1H3,(H,26,29).
What are the key properties of 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 508.57 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 18562689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).