N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide

C21H28N4O2 — CID 46937102

IUPACN-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide
SMILESC/C=C/C[C@H](C(C)=O)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
InChIInChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChIKeyOEHUTYXPQSSKAK-RVLLMHTFSA-N
MW368.48 g/mol
LogP3.68
Rot. Bonds8

About N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide

N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide (PubChem CID 46937102) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide
PubChem CID46937102
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide
SMILESC/C=C/C[C@H](C(C)=O)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1
InChIInChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChIKeyOEHUTYXPQSSKAK-RVLLMHTFSA-N
XLogP3.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-3-methylbutan-2-yl]benzamide
CID 16090559
N-[(1S)-1-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-1-cyclohexylethyl]benzamide
CID 16090561
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53377976
4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53378078
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide
CID 53378082
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide
CID 53378920
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide
CID 53378922
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
CID 53378924
4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53379043
4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzene-1,4-dicarboxamide
CID 53379268
4-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-N-methylbenzene-1,4-dicarboxamide
CID 53379272
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-fluorobenzamide
CID 71457817

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide (CID 46937102) is N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide is C/C=C/C[C@H](C(C)=O)n1cc([C@@](C)(NC(=O)c2ccccc2)C(C)C)nn1.
What is the InChIKey of N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide?
The InChIKey is OEHUTYXPQSSKAK-RVLLMHTFSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1.
What are the key properties of N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide?
N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide is sourced from PubChem (CID 46937102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).