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

C27H33N5O2 — CID 43930563

IUPAC1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC5)cc4)C3)n2)cc1
InChIInChI=1S/C27H33N5O2/c1-20-6-10-22(11-7-20)26-29-25(34-30-26)19-31-14-4-5-23(18-31)27(33)28-17-21-8-12-24(13-9-21)32-15-2-3-16-32/h6-13,23H,2-5,14-19H2,1H3,(H,28,33)
InChIKeyNGQAXGQKLVAJEA-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.17
Rot. Bonds7

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

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 43930563) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID43930563
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC5)cc4)C3)n2)cc1
InChIInChI=1S/C27H33N5O2/c1-20-6-10-22(11-7-20)26-29-25(34-30-26)19-31-14-4-5-23(18-31)27(33)28-17-21-8-12-24(13-9-21)32-15-2-3-16-32/h6-13,23H,2-5,14-19H2,1H3,(H,28,33)
InChIKeyNGQAXGQKLVAJEA-UHFFFAOYSA-N
XLogP4.17
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 43930987
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43930241
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43933510
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43933169
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43930585
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143303
N-[(4-ethoxyphenyl)methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930994
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 43930308
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-imidazol-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 43932238
(3S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide
CID 30153820
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26772872
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930634

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (CID 43930563) is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(-c2noc(CN3CCCC(C(=O)NCc4ccc(N5CCCC5)cc4)C3)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is NGQAXGQKLVAJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-6-10-22(11-7-20)26-29-25(34-30-26)19-31-14-4-5-23(18-31)27(33)28-17-21-8-12-24(13-9-21)32-15-2-3-16-32/h6-13,23H,2-5,14-19H2,1H3,(H,28,33).
What are the key properties of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43930563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).