N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24N6OS2 — CID 1440557

IUPACN-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N6OS2/c1-2-29-20(14-25-22-26-19(15-31-22)18-11-7-4-8-12-18)27-28-23(29)32-16-21(30)24-13-17-9-5-3-6-10-17/h3-12,15H,2,13-14,16H2,1H3,(H,24,30)(H,25,26)
InChIKeyIAJXZYYSVSJPAR-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.44
Rot. Bonds10

About N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1440557) has the molecular formula C23H24N6OS2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1440557
Molecular FormulaC23H24N6OS2
Molecular Weight464.62 g/mol
Exact Mass464.15
IUPAC NameN-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N6OS2/c1-2-29-20(14-25-22-26-19(15-31-22)18-11-7-4-8-12-18)27-28-23(29)32-16-21(30)24-13-17-9-5-3-6-10-17/h3-12,15H,2,13-14,16H2,1H3,(H,24,30)(H,25,26)
InChIKeyIAJXZYYSVSJPAR-UHFFFAOYSA-N
XLogP4.44
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1440557) is N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IAJXZYYSVSJPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS2/c1-2-29-20(14-25-22-26-19(15-31-22)18-11-7-4-8-12-18)27-28-23(29)32-16-21(30)24-13-17-9-5-3-6-10-17/h3-12,15H,2,13-14,16H2,1H3,(H,24,30)(H,25,26).
What are the key properties of N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.62 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).