1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide

C26H30BrN5O4S — CID 43933078

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C26H30BrN5O4S/c1-18-6-11-22(15-23(18)37(34,35)32-13-2-3-14-32)28-26(33)20-5-4-12-31(16-20)17-24-29-25(30-36-24)19-7-9-21(27)10-8-19/h6-11,15,20H,2-5,12-14,16-17H2,1H3,(H,28,33)
InChIKeySPVHDQFMXZBDPN-UHFFFAOYSA-N
MW588.53 g/mol
LogP4.44
Rot. Bonds7

About 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide (PubChem CID 43933078) has the molecular formula C26H30BrN5O4S and a molecular weight of 588.53 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
PubChem CID43933078
Molecular FormulaC26H30BrN5O4S
Molecular Weight588.53 g/mol
Exact Mass587.12
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C26H30BrN5O4S/c1-18-6-11-22(15-23(18)37(34,35)32-13-2-3-14-32)28-26(33)20-5-4-12-31(16-20)17-24-29-25(30-36-24)19-7-9-21(27)10-8-19/h6-11,15,20H,2-5,12-14,16-17H2,1H3,(H,28,33)
InChIKeySPVHDQFMXZBDPN-UHFFFAOYSA-N
XLogP4.44
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43932809
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43933017
N-(4-bromo-3-methylphenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932883
N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935194
N-(3-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932815
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 43931961
N-(4-bromo-3-methylphenyl)-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43932035
N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926956
N-(3-chloro-4-methylphenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930808
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 43932890
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43932819
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43932822

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide (CID 43933078) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(Cc3nc(-c4ccc(Br)cc4)no3)C2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
The InChIKey is SPVHDQFMXZBDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4S/c1-18-6-11-22(15-23(18)37(34,35)32-13-2-3-14-32)28-26(33)20-5-4-12-31(16-20)17-24-29-25(30-36-24)19-7-9-21(27)10-8-19/h6-11,15,20H,2-5,12-14,16-17H2,1H3,(H,28,33).
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide has a molecular weight of 588.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 43933078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).