1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one

C21H26N4O2 — CID 147700020

IUPAC1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
SMILESCN1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1=O
InChIInChI=1S/C21H26N4O2/c1-25-10-7-15(11-18(25)26)19-23-20(24-27-19)21(8-9-21)13-22-17-12-16(17)14-5-3-2-4-6-14/h2-6,15-17,22H,7-13H2,1H3/t15?,16?,17-/m0/s1
InChIKeyGSQWBKWEINMERQ-JCYILVPMSA-N
MW366.47 g/mol
LogP2.58
Rot. Bonds6

About 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one

1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one (PubChem CID 147700020) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one.

Molecular Properties

Compound Name1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
PubChem CID147700020
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
SMILESCN1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1=O
InChIInChI=1S/C21H26N4O2/c1-25-10-7-15(11-18(25)26)19-23-20(24-27-19)21(8-9-21)13-22-17-12-16(17)14-5-3-2-4-6-14/h2-6,15-17,22H,7-13H2,1H3/t15?,16?,17-/m0/s1
InChIKeyGSQWBKWEINMERQ-JCYILVPMSA-N
XLogP2.58
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?
The IUPAC name of 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one (CID 147700020) is 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one.
What is the SMILES notation for 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?
The canonical SMILES for 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one is CN1CCC(c2nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no2)CC1=O.
What is the InChIKey of 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?
The InChIKey is GSQWBKWEINMERQ-JCYILVPMSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-25-10-7-15(11-18(25)26)19-23-20(24-27-19)21(8-9-21)13-22-17-12-16(17)14-5-3-2-4-6-14/h2-6,15-17,22H,7-13H2,1H3/t15?,16?,17-/m0/s1.
What are the key properties of 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one?
1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one is sourced from PubChem (CID 147700020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).