(3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one

C26H26N4O3 — CID 170752525

IUPAC(3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1N(Cc1cc(-c2ccccc2)on1)Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C26H26N4O3/c31-26-23(13-7-8-14-27-26)30(17-21-15-24(32-28-21)19-9-3-1-4-10-19)18-22-16-25(33-29-22)20-11-5-2-6-12-20/h1-6,9-12,15-16,23H,7-8,13-14,17-18H2,(H,27,31)/t23-/m0/s1
InChIKeyZBRGTGNDTGXTSK-QHCPKHFHSA-N
MW442.52 g/mol
LogP4.67
Rot. Bonds7

About (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one

(3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one (PubChem CID 170752525) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
PubChem CID170752525
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1N(Cc1cc(-c2ccccc2)on1)Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C26H26N4O3/c31-26-23(13-7-8-14-27-26)30(17-21-15-24(32-28-21)19-9-3-1-4-10-19)18-22-16-25(33-29-22)20-11-5-2-6-12-20/h1-6,9-12,15-16,23H,7-8,13-14,17-18H2,(H,27,31)/t23-/m0/s1
InChIKeyZBRGTGNDTGXTSK-QHCPKHFHSA-N
XLogP4.67
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557322
Azepan-1-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093787
5-(2-chlorophenyl)-N-cyclohexyl-3-isoxazolecarboxamide
CID 1093865
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478681
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209092
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 127033642
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736
Azepan-1-yl-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093742

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
The IUPAC name of (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one (CID 170752525) is (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
The canonical SMILES for (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one is O=C1NCCCC[C@@H]1N(Cc1cc(-c2ccccc2)on1)Cc1cc(-c2ccccc2)on1.
What is the InChIKey of (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
The InChIKey is ZBRGTGNDTGXTSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-26-23(13-7-8-14-27-26)30(17-21-15-24(32-28-21)19-9-3-1-4-10-19)18-22-16-25(33-29-22)20-11-5-2-6-12-20/h1-6,9-12,15-16,23H,7-8,13-14,17-18H2,(H,27,31)/t23-/m0/s1.
What are the key properties of (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one?
(3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one has a molecular weight of 442.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one is sourced from PubChem (CID 170752525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).