1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

C18H23N7O3 — CID 91923290

IUPAC1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C18H23N7O3/c1-12-21-16(28-22-12)14-10-25(13(2)26)11-15(14)17(27)23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5,14-15H,6-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyJOKWJTHTPHHIAW-HUUCEWRRSA-N
MW385.43 g/mol
LogP0.08
Rot. Bonds3

About 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone

1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 91923290) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID91923290
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)[C@H](c2nc(C)no2)C1
InChIInChI=1S/C18H23N7O3/c1-12-21-16(28-22-12)14-10-25(13(2)26)11-15(14)17(27)23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5,14-15H,6-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyJOKWJTHTPHHIAW-HUUCEWRRSA-N
XLogP0.08
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 91923290) is 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)[C@H](c2nc(C)no2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JOKWJTHTPHHIAW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-12-21-16(28-22-12)14-10-25(13(2)26)11-15(14)17(27)23-6-8-24(9-7-23)18-19-4-3-5-20-18/h3-5,14-15H,6-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone?
1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 385.43 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).