(3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone

C18H28N6O2 — CID 128998667

IUPAC(3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
SMILESCCc1nn(C)cc1C(=O)N1CCCC(N(C)Cc2noc(C)n2)CC1
InChIInChI=1S/C18H28N6O2/c1-5-16-15(11-23(4)20-16)18(25)24-9-6-7-14(8-10-24)22(3)12-17-19-13(2)26-21-17/h11,14H,5-10,12H2,1-4H3
InChIKeyQUDUHVPTYVMHBY-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.80
Rot. Bonds5

About (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone

(3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone (PubChem CID 128998667) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
PubChem CID128998667
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name(3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
SMILESCCc1nn(C)cc1C(=O)N1CCCC(N(C)Cc2noc(C)n2)CC1
InChIInChI=1S/C18H28N6O2/c1-5-16-15(11-23(4)20-16)18(25)24-9-6-7-14(8-10-24)22(3)12-17-19-13(2)26-21-17/h11,14H,5-10,12H2,1-4H3
InChIKeyQUDUHVPTYVMHBY-UHFFFAOYSA-N
XLogP1.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
The IUPAC name of (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone (CID 128998667) is (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
The canonical SMILES for (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone is CCc1nn(C)cc1C(=O)N1CCCC(N(C)Cc2noc(C)n2)CC1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
The InChIKey is QUDUHVPTYVMHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-16-15(11-23(4)20-16)18(25)24-9-6-7-14(8-10-24)22(3)12-17-19-13(2)26-21-17/h11,14H,5-10,12H2,1-4H3.
What are the key properties of (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone?
(3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone has a molecular weight of 360.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-4-yl)-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone is sourced from PubChem (CID 128998667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).