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

C27H30BrN5O3 — CID 43927516

IUPAC1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1
InChIInChI=1S/C27H30BrN5O3/c28-23-8-6-21(7-9-23)26-30-24(36-31-26)18-32-13-10-22(11-14-32)27(35)29-16-19-3-1-4-20(15-19)17-33-12-2-5-25(33)34/h1,3-4,6-9,15,22H,2,5,10-14,16-18H2,(H,29,35)
InChIKeyLADRHJDCQGTTHE-UHFFFAOYSA-N
MW552.47 g/mol
LogP4.15
Rot. Bonds8

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

1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43927516) has the molecular formula C27H30BrN5O3 and a molecular weight of 552.47 g/mol. Its IUPAC name is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID43927516
Molecular FormulaC27H30BrN5O3
Molecular Weight552.47 g/mol
Exact Mass551.15
IUPAC Name1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1
InChIInChI=1S/C27H30BrN5O3/c28-23-8-6-21(7-9-23)26-30-24(36-31-26)18-32-13-10-22(11-14-32)27(35)29-16-19-3-1-4-20(15-19)17-33-12-2-5-25(33)34/h1,3-4,6-9,15,22H,2,5,10-14,16-18H2,(H,29,35)
InChIKeyLADRHJDCQGTTHE-UHFFFAOYSA-N
XLogP4.15
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929380
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38145594
N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38116128
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 38141104
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46857751
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
CID 38147532
N-(4-bromophenyl)-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927358
N-benzyl-1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143586
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 38154709
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 78868511
N-[(4-methylphenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114940
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115999

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (CID 43927516) is 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is O=C(NCc1cccc(CN2CCCC2=O)c1)C1CCN(Cc2nc(-c3ccc(Br)cc3)no2)CC1.
What is the InChIKey of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LADRHJDCQGTTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O3/c28-23-8-6-21(7-9-23)26-30-24(36-31-26)18-32-13-10-22(11-14-32)27(35)29-16-19-3-1-4-20(15-19)17-33-12-2-5-25(33)34/h1,3-4,6-9,15,22H,2,5,10-14,16-18H2,(H,29,35).
What are the key properties of 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 552.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43927516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).