4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide

C20H29N5O3 — CID 125436245

IUPAC4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide
SMILESCc1cccc(-c2noc([C@H](C)NC(=O)N3CCN(CCCCO)CC3)n2)c1
InChIInChI=1S/C20H29N5O3/c1-15-6-5-7-17(14-15)18-22-19(28-23-18)16(2)21-20(27)25-11-9-24(10-12-25)8-3-4-13-26/h5-7,14,16,26H,3-4,8-13H2,1-2H3,(H,21,27)/t16-/m0/s1
InChIKeyAQQZCXGVSKWMNG-INIZCTEOSA-N
MW387.48 g/mol
LogP2.21
Rot. Bonds7

About 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide

4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide (PubChem CID 125436245) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide
PubChem CID125436245
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide
SMILESCc1cccc(-c2noc([C@H](C)NC(=O)N3CCN(CCCCO)CC3)n2)c1
InChIInChI=1S/C20H29N5O3/c1-15-6-5-7-17(14-15)18-22-19(28-23-18)16(2)21-20(27)25-11-9-24(10-12-25)8-3-4-13-26/h5-7,14,16,26H,3-4,8-13H2,1-2H3,(H,21,27)/t16-/m0/s1
InChIKeyAQQZCXGVSKWMNG-INIZCTEOSA-N
XLogP2.21
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 83286620
2,2-dimethyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 7449663
3-ethyl-1-methyl-N-[(1R)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 167186137
4-methyl-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 167186132
2-fluoro-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101311
3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 17101235
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-4-carboxamide
CID 71989743
1-methyl-3-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 125435106
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561813
8-methyl-N-[(1R)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 92614635
9-methyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 92614316

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide (CID 125436245) is 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide is Cc1cccc(-c2noc([C@H](C)NC(=O)N3CCN(CCCCO)CC3)n2)c1.
What is the InChIKey of 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is AQQZCXGVSKWMNG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-15-6-5-7-17(14-15)18-22-19(28-23-18)16(2)21-20(27)25-11-9-24(10-12-25)8-3-4-13-26/h5-7,14,16,26H,3-4,8-13H2,1-2H3,(H,21,27)/t16-/m0/s1.
What are the key properties of 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide?
4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutyl)-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 125436245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).