N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H30N6O2S — CID 41040640

IUPACN-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C24H30N6O2S/c1-5-21(29(3)4)23-27-28-24(30(23)15-18-9-7-6-8-10-18)33-16-22(32)26-20-13-11-19(12-14-20)25-17(2)31/h6-14,21H,5,15-16H2,1-4H3,(H,25,31)(H,26,32)/t21-/m1/s1
InChIKeyLMBJVVREUIVEFR-OAQYLSRUSA-N
MW466.61 g/mol
LogP4.03
Rot. Bonds10

About N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41040640) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41040640
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC NameN-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C24H30N6O2S/c1-5-21(29(3)4)23-27-28-24(30(23)15-18-9-7-6-8-10-18)33-16-22(32)26-20-13-11-19(12-14-20)25-17(2)31/h6-14,21H,5,15-16H2,1-4H3,(H,25,31)(H,26,32)/t21-/m1/s1
InChIKeyLMBJVVREUIVEFR-OAQYLSRUSA-N
XLogP4.03
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2127832
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 30560333
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
N-(1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512263
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16512287
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16512297
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 16512228
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2085522

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41040640) is N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LMBJVVREUIVEFR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-5-21(29(3)4)23-27-28-24(30(23)15-18-9-7-6-8-10-18)33-16-22(32)26-20-13-11-19(12-14-20)25-17(2)31/h6-14,21H,5,15-16H2,1-4H3,(H,25,31)(H,26,32)/t21-/m1/s1.
What are the key properties of N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.61 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41040640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).