2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide

C17H25N7O2 — CID 72856347

IUPAC2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)c1nc(CC(N)=O)nn1C1CCCCC1
InChIInChI=1S/C17H25N7O2/c1-11(25)21-14(7-12-9-19-10-20-12)17-22-16(8-15(18)26)23-24(17)13-5-3-2-4-6-13/h9-10,13-14H,2-8H2,1H3,(H2,18,26)(H,19,20)(H,21,25)/t14-/m0/s1
InChIKeyHGWJOYNWJFSLGF-AWEZNQCLSA-N
MW359.43 g/mol
LogP0.95
Rot. Bonds7

About 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide

2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 72856347) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide
PubChem CID72856347
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)c1nc(CC(N)=O)nn1C1CCCCC1
InChIInChI=1S/C17H25N7O2/c1-11(25)21-14(7-12-9-19-10-20-12)17-22-16(8-15(18)26)23-24(17)13-5-3-2-4-6-13/h9-10,13-14H,2-8H2,1H3,(H2,18,26)(H,19,20)(H,21,25)/t14-/m0/s1
InChIKeyHGWJOYNWJFSLGF-AWEZNQCLSA-N
XLogP0.95
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide (CID 72856347) is 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide is CC(=O)N[C@@H](Cc1cnc[nH]1)c1nc(CC(N)=O)nn1C1CCCCC1.
What is the InChIKey of 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HGWJOYNWJFSLGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11(25)21-14(7-12-9-19-10-20-12)17-22-16(8-15(18)26)23-24(17)13-5-3-2-4-6-13/h9-10,13-14H,2-8H2,1H3,(H2,18,26)(H,19,20)(H,21,25)/t14-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide?
2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 359.43 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-acetamido-2-(1H-imidazol-5-yl)ethyl]-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72856347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).