N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C25H33N5O2S — CID 6495253

IUPACN-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C25H33N5O2S/c1-3-30-22(16(2)26-23(32)20-7-5-4-6-8-20)28-29-24(30)33-15-21(31)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,16-19H,3,9-15H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyQOXYUNUPLVWJNY-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.97
Rot. Bonds8

About N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6495253) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6495253
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC NameN-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C(C)NC(=O)c1ccccc1
InChIInChI=1S/C25H33N5O2S/c1-3-30-22(16(2)26-23(32)20-7-5-4-6-8-20)28-29-24(30)33-15-21(31)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,16-19H,3,9-15H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyQOXYUNUPLVWJNY-UHFFFAOYSA-N
XLogP3.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

N-[(1S)-1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41007960
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2194302
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
N-[(1S)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126138263
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144854
N-(1-adamantyl)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681754
N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1315977
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363844
4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363842
N-(1-adamantyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894444
N-[(1S)-1-[4-ethyl-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 39819164
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366025

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6495253) is N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1C(C)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is QOXYUNUPLVWJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-3-30-22(16(2)26-23(32)20-7-5-4-6-8-20)28-29-24(30)33-15-21(31)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h4-8,16-19H,3,9-15H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 467.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6495253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).