[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C21H29N5O2 — CID 57463709

IUPAC[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1nnc(-c2ccc(N3CC[C@H](C(=O)N4CCN(C(C)C)CC4)C3)cc2)o1
InChIInChI=1S/C21H29N5O2/c1-15(2)24-10-12-25(13-11-24)21(27)18-8-9-26(14-18)19-6-4-17(5-7-19)20-23-22-16(3)28-20/h4-7,15,18H,8-14H2,1-3H3/t18-/m0/s1
InChIKeyRHMDXLFQFOBXOH-SFHVURJKSA-N
MW383.50 g/mol
LogP2.42
Rot. Bonds4

About [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 57463709) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID57463709
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1nnc(-c2ccc(N3CC[C@H](C(=O)N4CCN(C(C)C)CC4)C3)cc2)o1
InChIInChI=1S/C21H29N5O2/c1-15(2)24-10-12-25(13-11-24)21(27)18-8-9-26(14-18)19-6-4-17(5-7-19)20-23-22-16(3)28-20/h4-7,15,18H,8-14H2,1-3H3/t18-/m0/s1
InChIKeyRHMDXLFQFOBXOH-SFHVURJKSA-N
XLogP2.42
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 57463709) is [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1nnc(-c2ccc(N3CC[C@H](C(=O)N4CCN(C(C)C)CC4)C3)cc2)o1.
What is the InChIKey of [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is RHMDXLFQFOBXOH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(2)24-10-12-25(13-11-24)21(27)18-8-9-26(14-18)19-6-4-17(5-7-19)20-23-22-16(3)28-20/h4-7,15,18H,8-14H2,1-3H3/t18-/m0/s1.
What are the key properties of [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 383.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 57463709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).