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

C23H23N5OS2 — CID 16551577

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1csc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C23H23N5OS2/c1-23(2,3)18-14-30-21(24-18)25-19(29)15-31-22-27-26-20(16-10-6-4-7-11-16)28(22)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,24,25,29)
InChIKeySMRRRSUFWAVNDE-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.42
Rot. Bonds6

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

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16551577) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16551577
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1csc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1
InChIInChI=1S/C23H23N5OS2/c1-23(2,3)18-14-30-21(24-18)25-19(29)15-31-22-27-26-20(16-10-6-4-7-11-16)28(22)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,24,25,29)
InChIKeySMRRRSUFWAVNDE-UHFFFAOYSA-N
XLogP5.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1136268
N-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112779793
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 20899243
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23935182
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1023204
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
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
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 134052232
N-(2-tert-butylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2481849
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16551577) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)c1csc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SMRRRSUFWAVNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-23(2,3)18-14-30-21(24-18)25-19(29)15-31-22-27-26-20(16-10-6-4-7-11-16)28(22)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,24,25,29).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 449.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16551577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).