[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone

C20H23N7O2 — CID 99757762

IUPAC[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)c1
InChIInChI=1S/C20H23N7O2/c1-25(2)15-5-3-4-14(10-15)20(28)26-9-8-16(11-26)27-12-17(22-24-27)19-21-18(23-29-19)13-6-7-13/h3-5,10,12-13,16H,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyOKWYQXLLMFETRV-INIZCTEOSA-N
MW393.45 g/mol
LogP2.36
Rot. Bonds5

About [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone

[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (PubChem CID 99757762) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
PubChem CID99757762
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
SMILESCN(C)c1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)c1
InChIInChI=1S/C20H23N7O2/c1-25(2)15-5-3-4-14(10-15)20(28)26-9-8-16(11-26)27-12-17(22-24-27)19-21-18(23-29-19)13-6-7-13/h3-5,10,12-13,16H,6-9,11H2,1-2H3/t16-/m0/s1
InChIKeyOKWYQXLLMFETRV-INIZCTEOSA-N
XLogP2.36
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 91892320
[3-(dimethylamino)phenyl]-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757592
[3-(dimethylamino)phenyl]-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757411
[(3R)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 99757755
[(3R)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 99757731
[4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 91891985
(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757649

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The IUPAC name of [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone (CID 99757762) is [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The canonical SMILES for [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is CN(C)c1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)c1.
What is the InChIKey of [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
The InChIKey is OKWYQXLLMFETRV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-25(2)15-5-3-4-14(10-15)20(28)26-9-8-16(11-26)27-12-17(22-24-27)19-21-18(23-29-19)13-6-7-13/h3-5,10,12-13,16H,6-9,11H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone?
[(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone has a molecular weight of 393.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 99757762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).