5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole

C18H21N5O — CID 129351675

IUPAC5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCN(Cc3ccc(-n4ccnc4)cc3C)C2)n1
InChIInChI=1S/C18H21N5O/c1-13-9-17(23-8-6-19-12-23)4-3-15(13)10-22-7-5-16(11-22)18-20-14(2)21-24-18/h3-4,6,8-9,12,16H,5,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyXYFORDHPLQXDGD-INIZCTEOSA-N
MW323.40 g/mol
LogP2.86
Rot. Bonds4

About 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole

5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 129351675) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID129351675
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc([C@H]2CCN(Cc3ccc(-n4ccnc4)cc3C)C2)n1
InChIInChI=1S/C18H21N5O/c1-13-9-17(23-8-6-19-12-23)4-3-15(13)10-22-7-5-16(11-22)18-20-14(2)21-24-18/h3-4,6,8-9,12,16H,5,7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyXYFORDHPLQXDGD-INIZCTEOSA-N
XLogP2.86
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid
CID 154865496
5-[(3R)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129346756
3-methyl-5-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 122152728
3-methyl-5-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128983203
3-(2-methylphenyl)-5-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110091590
5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60565067
3-methyl-5-[1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128970661
5-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129491666
5-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128971167
2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 129351669
N-methyl-2-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 129351666
(2R)-N-(4-imidazol-1-ylphenyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 125162807

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole (CID 129351675) is 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc([C@H]2CCN(Cc3ccc(-n4ccnc4)cc3C)C2)n1.
What is the InChIKey of 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is XYFORDHPLQXDGD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-9-17(23-8-6-19-12-23)4-3-15(13)10-22-7-5-16(11-22)18-20-14(2)21-24-18/h3-4,6,8-9,12,16H,5,7,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole?
5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 323.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 129351675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).