3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone

C17H26N4O3 — CID 129343315

IUPAC3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)C3=COCCC3)CC2)no1
InChIInChI=1S/C17H26N4O3/c1-13-18-16(19-24-13)11-20(2)15-6-3-8-21(9-7-15)17(22)14-5-4-10-23-12-14/h12,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyWLEGERNZPVKUTG-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.89
Rot. Bonds4

About 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone

3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone (PubChem CID 129343315) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
PubChem CID129343315
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)C3=COCCC3)CC2)no1
InChIInChI=1S/C17H26N4O3/c1-13-18-16(19-24-13)11-20(2)15-6-3-8-21(9-7-15)17(22)14-5-4-10-23-12-14/h12,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyWLEGERNZPVKUTG-HNNXBMFYSA-N
XLogP1.89
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone with MolForge

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Related Compounds

[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 129336443
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone
CID 129343921
(5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
CID 129338021
N-cyclobutyl-N-[(4S)-1-(3,4-dihydro-2H-pyran-5-carbonyl)azepan-4-yl]acetamide
CID 129330301
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
CID 129335291
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339995
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339996
1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
CID 128998626
(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
CID 129330562
(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
CID 129330561
azetidin-1-yl(3,4-dihydro-2H-pyran-5-yl)methanone
CID 131084146
(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
CID 129338736

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone (CID 129343315) is 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone is Cc1nc(CN(C)[C@H]2CCCN(C(=O)C3=COCCC3)CC2)no1.
What is the InChIKey of 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
The InChIKey is WLEGERNZPVKUTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-13-18-16(19-24-13)11-20(2)15-6-3-8-21(9-7-15)17(22)14-5-4-10-23-12-14/h12,15H,3-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone is sourced from PubChem (CID 129343315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).