3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide

C21H30BrN5O4S2 — CID 46278416

IUPAC3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide
SMILESCN(C(=O)CCc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)no1)C1CCCCC1
InChIInChI=1S/C21H30BrN5O4S2/c1-25(16-5-3-2-4-6-16)20(28)9-8-19-23-18(24-31-19)15-26-11-13-27(14-12-26)33(29,30)21-10-7-17(22)32-21/h7,10,16H,2-6,8-9,11-15H2,1H3
InChIKeyDRRPLBRXUAOVRZ-UHFFFAOYSA-N
MW560.54 g/mol
LogP3.12
Rot. Bonds8

About 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide

3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide (PubChem CID 46278416) has the molecular formula C21H30BrN5O4S2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide
PubChem CID46278416
Molecular FormulaC21H30BrN5O4S2
Molecular Weight560.54 g/mol
Exact Mass559.09
IUPAC Name3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide
SMILESCN(C(=O)CCc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)no1)C1CCCCC1
InChIInChI=1S/C21H30BrN5O4S2/c1-25(16-5-3-2-4-6-16)20(28)9-8-19-23-18(24-31-19)15-26-11-13-27(14-12-26)33(29,30)21-10-7-17(22)32-21/h7,10,16H,2-6,8-9,11-15H2,1H3
InChIKeyDRRPLBRXUAOVRZ-UHFFFAOYSA-N
XLogP3.12
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide (CID 46278416) is 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide is CN(C(=O)CCc1nc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)no1)C1CCCCC1.
What is the InChIKey of 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is DRRPLBRXUAOVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN5O4S2/c1-25(16-5-3-2-4-6-16)20(28)9-8-19-23-18(24-31-19)15-26-11-13-27(14-12-26)33(29,30)21-10-7-17(22)32-21/h7,10,16H,2-6,8-9,11-15H2,1H3.
What are the key properties of 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 560.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 46278416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).