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

C25H32N6O2S — CID 24521488

IUPAC2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCCC(c1nnc(SCC(=O)NC(=O)Nc2ccc(C)c(C)c2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H32N6O2S/c1-6-21(30(4)5)23-28-29-25(31(23)15-19-10-8-7-9-11-19)34-16-22(32)27-24(33)26-20-13-12-17(2)18(3)14-20/h7-14,21H,6,15-16H2,1-5H3,(H2,26,27,32,33)
InChIKeyMJRIYWNABCLXLP-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.40
Rot. Bonds9

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

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 24521488) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID24521488
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
SMILESCCC(c1nnc(SCC(=O)NC(=O)Nc2ccc(C)c(C)c2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H32N6O2S/c1-6-21(30(4)5)23-28-29-25(31(23)15-19-10-8-7-9-11-19)34-16-22(32)27-24(33)26-20-13-12-17(2)18(3)14-20/h7-14,21H,6,15-16H2,1-5H3,(H2,26,27,32,33)
InChIKeyMJRIYWNABCLXLP-UHFFFAOYSA-N
XLogP4.40
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16512153
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16512246
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
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-(3-methylsulfanylphenyl)acetamide
CID 16512297
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-[[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-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2127832
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide (CID 24521488) is 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is CCC(c1nnc(SCC(=O)NC(=O)Nc2ccc(C)c(C)c2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is MJRIYWNABCLXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-6-21(30(4)5)23-28-29-25(31(23)15-19-10-8-7-9-11-19)34-16-22(32)27-24(33)26-20-13-12-17(2)18(3)14-20/h7-14,21H,6,15-16H2,1-5H3,(H2,26,27,32,33).
What are the key properties of 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide?
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 480.64 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 24521488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).