2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide

C23H23N5OS2 — CID 56558287

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCC(C)c1nc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cs1
InChIInChI=1S/C23H23N5OS2/c1-16(2)22-25-18(14-30-22)13-24-20(29)15-31-23-27-26-21(17-9-5-3-6-10-17)28(23)19-11-7-4-8-12-19/h3-12,14,16H,13,15H2,1-2H3,(H,24,29)
InChIKeyIRBFSNBTOONBTM-UHFFFAOYSA-N
MW449.61 g/mol
LogP4.92
Rot. Bonds8

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 56558287) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID56558287
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
SMILESCC(C)c1nc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cs1
InChIInChI=1S/C23H23N5OS2/c1-16(2)22-25-18(14-30-22)13-24-20(29)15-31-23-27-26-21(17-9-5-3-6-10-17)28(23)19-11-7-4-8-12-19/h3-12,14,16H,13,15H2,1-2H3,(H,24,29)
InChIKeyIRBFSNBTOONBTM-UHFFFAOYSA-N
XLogP4.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26443304
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16551577
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16545595
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 37357936
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 40670280
N-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112779793
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38869054

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide (CID 56558287) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide is CC(C)c1nc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cs1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is IRBFSNBTOONBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-16(2)22-25-18(14-30-22)13-24-20(29)15-31-23-27-26-21(17-9-5-3-6-10-17)28(23)19-11-7-4-8-12-19/h3-12,14,16H,13,15H2,1-2H3,(H,24,29).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 449.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 56558287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).