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

C26H37N5OS — CID 3894444

IUPACN-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C26H37N5OS/c1-4-22(30(2)3)24-28-29-25(31(24)16-18-8-6-5-7-9-18)33-17-23(32)27-26-13-19-10-20(14-26)12-21(11-19)15-26/h5-9,19-22H,4,10-17H2,1-3H3,(H,27,32)
InChIKeyRWPYRWRCEUTWPP-UHFFFAOYSA-N
MW467.68 g/mol
LogP4.52
Rot. Bonds9

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

N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3894444) has the molecular formula C26H37N5OS and a molecular weight of 467.68 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3894444
Molecular FormulaC26H37N5OS
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC NameN-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCC(c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C26H37N5OS/c1-4-22(30(2)3)24-28-29-25(31(24)16-18-8-6-5-7-9-18)33-17-23(32)27-26-13-19-10-20(14-26)12-21(11-19)15-26/h5-9,19-22H,4,10-17H2,1-3H3,(H,27,32)
InChIKeyRWPYRWRCEUTWPP-UHFFFAOYSA-N
XLogP4.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
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
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
N-(1-adamantyl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681754
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-(propan-2-ylcarbamoyl)acetamide
CID 16512153
N-[2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzamide
CID 4882495
N-[(1S)-1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41007960
N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495253
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2668323

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3894444) is N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCC(c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)N(C)C.
What is the InChIKey of N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RWPYRWRCEUTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5OS/c1-4-22(30(2)3)24-28-29-25(31(24)16-18-8-6-5-7-9-18)33-17-23(32)27-26-13-19-10-20(14-26)12-21(11-19)15-26/h5-9,19-22H,4,10-17H2,1-3H3,(H,27,32).
What are the key properties of N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 467.68 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3894444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).