N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide

C21H26N6O2 — CID 126794220

IUPACN-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCc1nc(-c2ccc(C(=O)N[C@H]3CCCO[C@@H]3c3nccn3CC)cc2)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-3-17-24-19(26-25-17)14-7-9-15(10-8-14)21(28)23-16-6-5-13-29-18(16)20-22-11-12-27(20)4-2/h7-12,16,18H,3-6,13H2,1-2H3,(H,23,28)(H,24,25,26)/t16-,18-/m0/s1
InChIKeyXYPMRRMUTDUXPZ-WMZOPIPTSA-N
MW394.48 g/mol
LogP2.90
Rot. Bonds6

About N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide

N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 126794220) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID126794220
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCc1nc(-c2ccc(C(=O)N[C@H]3CCCO[C@@H]3c3nccn3CC)cc2)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-3-17-24-19(26-25-17)14-7-9-15(10-8-14)21(28)23-16-6-5-13-29-18(16)20-22-11-12-27(20)4-2/h7-12,16,18H,3-6,13H2,1-2H3,(H,23,28)(H,24,25,26)/t16-,18-/m0/s1
InChIKeyXYPMRRMUTDUXPZ-WMZOPIPTSA-N
XLogP2.90
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-[(2R,3R)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyridine-2-carboxamide
CID 136588223
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-7-carboxamide
CID 128986150
cis-(1S,3R)-3-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066905
5-(dimethylamino)-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]pyrazine-2-carboxamide
CID 127967879
N-cyclopentyl-6-[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]amino]pyridazine-3-carboxamide
CID 154736600
5-ethyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]furan-2-carboxamide
CID 128986202
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-6-methylpyridine-2-carboxamide
CID 128986179
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 128986192
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 136581065
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 128977398
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-1-benzofuran-2-carboxamide
CID 128986111
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 128989719

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide (CID 126794220) is N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide is CCc1nc(-c2ccc(C(=O)N[C@H]3CCCO[C@@H]3c3nccn3CC)cc2)n[nH]1.
What is the InChIKey of N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is XYPMRRMUTDUXPZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-17-24-19(26-25-17)14-7-9-15(10-8-14)21(28)23-16-6-5-13-29-18(16)20-22-11-12-27(20)4-2/h7-12,16,18H,3-6,13H2,1-2H3,(H,23,28)(H,24,25,26)/t16-,18-/m0/s1.
What are the key properties of N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide?
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 394.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 126794220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).