1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

C26H40ClN5O4S — CID 146052968

IUPAC1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3noc(CCC(=O)N4CCCCCC4)n3)CC2)cc1.Cl
InChIInChI=1S/C26H39N5O4S.ClH/c1-21(2)19-22-7-9-23(10-8-22)36(33,34)31-17-15-29(16-18-31)20-24-27-25(35-28-24)11-12-26(32)30-13-5-3-4-6-14-30;/h7-10,21H,3-6,11-20H2,1-2H3;1H
InChIKeyPJCDEVWFKNXANC-UHFFFAOYSA-N
MW554.16 g/mol
LogP3.53
Rot. Bonds9

About 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 146052968) has the molecular formula C26H40ClN5O4S and a molecular weight of 554.16 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID146052968
Molecular FormulaC26H40ClN5O4S
Molecular Weight554.16 g/mol
Exact Mass553.25
IUPAC Name1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3noc(CCC(=O)N4CCCCCC4)n3)CC2)cc1.Cl
InChIInChI=1S/C26H39N5O4S.ClH/c1-21(2)19-22-7-9-23(10-8-22)36(33,34)31-17-15-29(16-18-31)20-24-27-25(35-28-24)11-12-26(32)30-13-5-3-4-6-14-30;/h7-10,21H,3-6,11-20H2,1-2H3;1H
InChIKeyPJCDEVWFKNXANC-UHFFFAOYSA-N
XLogP3.53
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.16
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (CID 146052968) is 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is CC(C)Cc1ccc(S(=O)(=O)N2CCN(Cc3noc(CCC(=O)N4CCCCCC4)n3)CC2)cc1.Cl.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is PJCDEVWFKNXANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S.ClH/c1-21(2)19-22-7-9-23(10-8-22)36(33,34)31-17-15-29(16-18-31)20-24-27-25(35-28-24)11-12-26(32)30-13-5-3-4-6-14-30;/h7-10,21H,3-6,11-20H2,1-2H3;1H.
What are the key properties of 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 554.16 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 146052968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).