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

C21H20N6OS2 — CID 1440481

IUPAC2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N6OS2/c1-27-18(12-22-20-24-17(13-29-20)15-8-4-2-5-9-15)25-26-21(27)30-14-19(28)23-16-10-6-3-7-11-16/h2-11,13H,12,14H2,1H3,(H,22,24)(H,23,28)
InChIKeyGRERGHMDZDKBJD-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.28
Rot. Bonds8

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

2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1440481) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1440481
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC Name2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N6OS2/c1-27-18(12-22-20-24-17(13-29-20)15-8-4-2-5-9-15)25-26-21(27)30-14-19(28)23-16-10-6-3-7-11-16/h2-11,13H,12,14H2,1H3,(H,22,24)(H,23,28)
InChIKeyGRERGHMDZDKBJD-UHFFFAOYSA-N
XLogP4.28
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1440481) is 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GRERGHMDZDKBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-27-18(12-22-20-24-17(13-29-20)15-8-4-2-5-9-15)25-26-21(27)30-14-19(28)23-16-10-6-3-7-11-16/h2-11,13H,12,14H2,1H3,(H,22,24)(H,23,28).
What are the key properties of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 436.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1440481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).