5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole

C9H15N3O — CID 97179514

IUPAC5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCCNCC2)n1
InChIInChI=1S/C9H15N3O/c1-7-11-9(13-12-7)8-3-2-5-10-6-4-8/h8,10H,2-6H2,1H3/t8-/m0/s1
InChIKeyRAVNMMDSBYHTDT-QMMMGPOBSA-N
MW181.24 g/mol
LogP1.24
Rot. Bonds1

About 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole

5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 97179514) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID97179514
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCCNCC2)n1
InChIInChI=1S/C9H15N3O/c1-7-11-9(13-12-7)8-3-2-5-10-6-4-8/h8,10H,2-6H2,1H3/t8-/m0/s1
InChIKeyRAVNMMDSBYHTDT-QMMMGPOBSA-N
XLogP1.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azepan-4-yl)-3-ethyl-1,2,4-oxadiazole
CID 102548111
CID 162193867
CID 162193867
3-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 21476662
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585
5-cyclopentyl-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63024752
5-cyclopropyl-3-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 94939518
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 63043501
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119744960
N-(azepan-4-yl)-3-methyl-1,2,4-oxadiazol-5-amine
CID 107173618
5-cyclopentyl-3-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 68965695
N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]pyrrolidine-2-carboxamide
CID 119344647
3,5-di(piperidin-3-yl)-1,2,4-oxadiazole
CID 115077690

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole (CID 97179514) is 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@H]2CCCNCC2)n1.
What is the InChIKey of 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is RAVNMMDSBYHTDT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7-11-9(13-12-7)8-3-2-5-10-6-4-8/h8,10H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole?
5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 181.24 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-azepan-4-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 97179514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).