N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride

C₂₀H₃₃ClN₄O₃S — CID 158527991

About N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride

N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride (PubChem CID 158527991) has the molecular formula C₂₀H₃₃ClN₄O₃S and a molecular weight of 445.03 g/mol. Its IUPAC name is N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride
• PubChem CID: 158527991
• Molecular Formula: C₂₀H₃₃ClN₄O₃S
• Molecular Weight: 445.03 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride
• SMILES: CC(C)CC(NC(=O)C1CCCCC1)C(=O)c1nnc(SCCN2CCC2)o1.Cl
• InChI: InChI=1S/C20H32N4O3S.ClH/c1-14(2)13-16(21-18(26)15-7-4-3-5-8-15)17(25)19-22-23-20(27-19)28-12-11-24-9-6-10-24;/h14-16H,3-13H2,1-2H3,(H,21,26);1H
• InChIKey: WWDUBFFOULLJDX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.03
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride?

The IUPAC name of N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride (CID 158527991) is N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride.

What is the SMILES notation for N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride?

The canonical SMILES for N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride is CC(C)CC(NC(=O)C1CCCCC1)C(=O)c1nnc(SCCN2CCC2)o1.Cl.

What is the InChIKey of N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride?

The InChIKey is WWDUBFFOULLJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S.ClH/c1-14(2)13-16(21-18(26)15-7-4-3-5-8-15)17(25)19-22-23-20(27-19)28-12-11-24-9-6-10-24;/h14-16H,3-13H2,1-2H3,(H,21,26);1H.

What are the key properties of N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride?

N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 445.03 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(azetidin-1-yl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-methyl-1-oxopentan-2-yl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 158527991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158527991 — identifiers, structure, computed properties (public domain)

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