2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone

C16H22N4O3 — CID 110126886

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1
InChIInChI=1S/C16H22N4O3/c1-11-13(12(2)23-18-11)9-16(22)19-6-3-14(15(21)4-7-19)20-8-5-17-10-20/h5,8,10,14-15,21H,3-4,6-7,9H2,1-2H3/t14-,15-/m0/s1
InChIKeyMVVKMEUMKKWZES-GJZGRUSLSA-N
MW318.38 g/mol
LogP1.26
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone (PubChem CID 110126886) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
PubChem CID110126886
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
SMILESCc1noc(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1
InChIInChI=1S/C16H22N4O3/c1-11-13(12(2)23-18-11)9-16(22)19-6-3-14(15(21)4-7-19)20-8-5-17-10-20/h5,8,10,14-15,21H,3-4,6-7,9H2,1-2H3/t14-,15-/m0/s1
InChIKeyMVVKMEUMKKWZES-GJZGRUSLSA-N
XLogP1.26
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126793
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99987917
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]ethanone
CID 110252871
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]ethanone
CID 95569054
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-3-yloxypiperidin-1-yl)ethanone
CID 90566099
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90493170
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]ethanone
CID 90632257
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)ethanone
CID 110132853
1-(4-cyclopropylidenepiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 121184167
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 47022417

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone (CID 110126886) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone is Cc1noc(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
The InChIKey is MVVKMEUMKKWZES-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11-13(12(2)23-18-11)9-16(22)19-6-3-14(15(21)4-7-19)20-8-5-17-10-20/h5,8,10,14-15,21H,3-4,6-7,9H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone has a molecular weight of 318.38 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone is sourced from PubChem (CID 110126886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).