2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H18N6O2S2 — CID 2745786

IUPAC2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1
InChIInChI=1S/C19H18N6O2S2/c1-11-9-14(24-27-11)18-20-12(2)16(29-18)17-22-23-19(25(17)3)28-10-15(26)21-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,26)
InChIKeyJTBGNFXVJLEFFC-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.94
Rot. Bonds6

About 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2745786) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2745786
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1
InChIInChI=1S/C19H18N6O2S2/c1-11-9-14(24-27-11)18-20-12(2)16(29-18)17-22-23-19(25(17)3)28-10-15(26)21-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,26)
InChIKeyJTBGNFXVJLEFFC-UHFFFAOYSA-N
XLogP3.94
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2745786) is 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1cc(-c2nc(C)c(-c3nnc(SCC(=O)Nc4ccccc4)n3C)s2)no1.
What is the InChIKey of 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is JTBGNFXVJLEFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-11-9-14(24-27-11)18-20-12(2)16(29-18)17-22-23-19(25(17)3)28-10-15(26)21-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,21,26).
What are the key properties of 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 426.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[4-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).