2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide

C28H33N5OS — CID 2670303

IUPAC2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
SMILESCC[C@@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc23)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C28H33N5OS/c1-5-24(31(3)4)27-29-30-28(33(27)19-21-13-8-7-9-14-21)35-20-26(34)32(6-2)25-18-12-16-22-15-10-11-17-23(22)25/h7-18,24H,5-6,19-20H2,1-4H3/t24-/m0/s1
InChIKeyVLPJDFGNHUPDCS-DEOSSOPVSA-N
MW487.67 g/mol
LogP5.64
Rot. Bonds10

About 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide

2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide (PubChem CID 2670303) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
PubChem CID2670303
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
SMILESCC[C@@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc23)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C28H33N5OS/c1-5-24(31(3)4)27-29-30-28(33(27)19-21-13-8-7-9-14-21)35-20-26(34)32(6-2)25-18-12-16-22-15-10-11-17-23(22)25/h7-18,24H,5-6,19-20H2,1-4H3/t24-/m0/s1
InChIKeyVLPJDFGNHUPDCS-DEOSSOPVSA-N
XLogP5.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 7252558
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-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16512287
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2670368
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]-1-(2-fluorophenyl)ethanone
CID 7252705
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 40935688
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 41119504
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2668323
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16512153

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide (CID 2670303) is 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide is CC[C@@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc23)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
The InChIKey is VLPJDFGNHUPDCS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-5-24(31(3)4)27-29-30-28(33(27)19-21-13-8-7-9-14-21)35-20-26(34)32(6-2)25-18-12-16-22-15-10-11-17-23(22)25/h7-18,24H,5-6,19-20H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide?
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide has a molecular weight of 487.67 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2670303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).