N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide

C21H18N4OS3 — CID 27537598

IUPACN-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c1
InChIInChI=1S/C21H18N4OS3/c1-13-5-3-6-15(11-13)23-18(26)12-28-19-9-8-16(24-25-19)20-14(2)22-21(29-20)17-7-4-10-27-17/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyVUTIWXFALNYSRB-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.68
Rot. Bonds6

About N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide

N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 27537598) has the molecular formula C21H18N4OS3 and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
PubChem CID27537598
Molecular FormulaC21H18N4OS3
Molecular Weight438.60 g/mol
Exact Mass438.06
IUPAC NameN-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c1
InChIInChI=1S/C21H18N4OS3/c1-13-5-3-6-15(11-13)23-18(26)12-28-19-9-8-16(24-25-19)20-14(2)22-21(29-20)17-7-4-10-27-17/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyVUTIWXFALNYSRB-UHFFFAOYSA-N
XLogP5.68
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide (CID 27537598) is N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide is Cc1cccc(NC(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is VUTIWXFALNYSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS3/c1-13-5-3-6-15(11-13)23-18(26)12-28-19-9-8-16(24-25-19)20-14(2)22-21(29-20)17-7-4-10-27-17/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide?
N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 438.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[6-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 27537598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).