2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide

C25H31FN6O2S — CID 16512228

IUPAC2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
SMILESCCC(c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H31FN6O2S/c1-5-21(30(2)3)24-28-29-25(32(24)15-18-9-7-6-8-10-18)35-17-23(34)31(4)16-22(33)27-20-13-11-19(26)12-14-20/h6-14,21H,5,15-17H2,1-4H3,(H,27,33)
InChIKeyOVLYXTKIRVTQPE-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.67
Rot. Bonds11

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

2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide (PubChem CID 16512228) has the molecular formula C25H31FN6O2S and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
PubChem CID16512228
Molecular FormulaC25H31FN6O2S
Molecular Weight498.63 g/mol
Exact Mass498.22
IUPAC Name2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
SMILESCCC(c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C25H31FN6O2S/c1-5-21(30(2)3)24-28-29-25(32(24)15-18-9-7-6-8-10-18)35-17-23(34)31(4)16-22(33)27-20-13-11-19(26)12-14-20/h6-14,21H,5,15-17H2,1-4H3,(H,27,33)
InChIKeyOVLYXTKIRVTQPE-UHFFFAOYSA-N
XLogP3.67
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(trifluoromethoxy)phenyl]acetamide
CID 2127832
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
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-(4-morpholin-4-ylphenyl)acetamide
CID 30560333
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2085522
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]-1-(2-fluorophenyl)ethanone
CID 7252705
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide (CID 16512228) is 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide is CCC(c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The InChIKey is OVLYXTKIRVTQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2S/c1-5-21(30(2)3)24-28-29-25(32(24)15-18-9-7-6-8-10-18)35-17-23(34)31(4)16-22(33)27-20-13-11-19(26)12-14-20/h6-14,21H,5,15-17H2,1-4H3,(H,27,33).
What are the key properties of 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide?
2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide has a molecular weight of 498.63 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16512228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).