[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C22H25N5O3 — CID 128973667

IUPAC[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCOC1(c2nc(Cc3ccccc3)no2)CCN(C(=O)c2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C22H25N5O3/c1-29-22(21-23-18(26-30-21)14-15-6-3-2-4-7-15)10-12-27(13-11-22)20(28)19-16-8-5-9-17(16)24-25-19/h2-4,6-7H,5,8-14H2,1H3,(H,24,25)
InChIKeyPGYSHXIYESFENY-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.65
Rot. Bonds5

About [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 128973667) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID128973667
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCOC1(c2nc(Cc3ccccc3)no2)CCN(C(=O)c2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C22H25N5O3/c1-29-22(21-23-18(26-30-21)14-15-6-3-2-4-7-15)10-12-27(13-11-22)20(28)19-16-8-5-9-17(16)24-25-19/h2-4,6-7H,5,8-14H2,1H3,(H,24,25)
InChIKeyPGYSHXIYESFENY-UHFFFAOYSA-N
XLogP2.65
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 128973667) is [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is COC1(c2nc(Cc3ccccc3)no2)CCN(C(=O)c2n[nH]c3c2CCC3)CC1.
What is the InChIKey of [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is PGYSHXIYESFENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-29-22(21-23-18(26-30-21)14-15-6-3-2-4-7-15)10-12-27(13-11-22)20(28)19-16-8-5-9-17(16)24-25-19/h2-4,6-7H,5,8-14H2,1H3,(H,24,25).
What are the key properties of [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxypiperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 128973667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).