(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one

C21H26N6O2 — CID 99739863

IUPAC(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CC[C@H](n2cc(-c3nc(C(C)C)no3)nn2)C1)c1ccccc1
InChIInChI=1S/C21H26N6O2/c1-4-17(15-8-6-5-7-9-15)21(28)26-11-10-16(12-26)27-13-18(23-25-27)20-22-19(14(2)3)24-29-20/h5-9,13-14,16-17H,4,10-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyPUBKWTARHXIARB-IRXDYDNUSA-N
MW394.48 g/mol
LogP3.42
Rot. Bonds6

About (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 99739863) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID99739863
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CC[C@H](n2cc(-c3nc(C(C)C)no3)nn2)C1)c1ccccc1
InChIInChI=1S/C21H26N6O2/c1-4-17(15-8-6-5-7-9-15)21(28)26-11-10-16(12-26)27-13-18(23-25-27)20-22-19(14(2)3)24-29-20/h5-9,13-14,16-17H,4,10-12H2,1-3H3/t16-,17-/m0/s1
InChIKeyPUBKWTARHXIARB-IRXDYDNUSA-N
XLogP3.42
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665
2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
CID 146064542
[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 99757664
1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757684
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891904
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757372
(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one (CID 99739863) is (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one is CC[C@H](C(=O)N1CC[C@H](n2cc(-c3nc(C(C)C)no3)nn2)C1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is PUBKWTARHXIARB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-4-17(15-8-6-5-7-9-15)21(28)26-11-10-16(12-26)27-13-18(23-25-27)20-22-19(14(2)3)24-29-20/h5-9,13-14,16-17H,4,10-12H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 394.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 99739863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).