2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

C22H29N3O3 — CID 91924636

IUPAC2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCc1cccc(CC(=O)N2CC(c3nnc(C(C)C)o3)C3(CCOCC3)C2)c1
InChIInChI=1S/C22H29N3O3/c1-15(2)20-23-24-21(28-20)18-13-25(14-22(18)7-9-27-10-8-22)19(26)12-17-6-4-5-16(3)11-17/h4-6,11,15,18H,7-10,12-14H2,1-3H3
InChIKeyLRWNCCSXOZCYIP-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.47
Rot. Bonds4

About 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91924636) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
PubChem CID91924636
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCc1cccc(CC(=O)N2CC(c3nnc(C(C)C)o3)C3(CCOCC3)C2)c1
InChIInChI=1S/C22H29N3O3/c1-15(2)20-23-24-21(28-20)18-13-25(14-22(18)7-9-27-10-8-22)19(26)12-17-6-4-5-16(3)11-17/h4-6,11,15,18H,7-10,12-14H2,1-3H3
InChIKeyLRWNCCSXOZCYIP-UHFFFAOYSA-N
XLogP3.47
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (CID 91924636) is 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is Cc1cccc(CC(=O)N2CC(c3nnc(C(C)C)o3)C3(CCOCC3)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is LRWNCCSXOZCYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(2)20-23-24-21(28-20)18-13-25(14-22(18)7-9-27-10-8-22)19(26)12-17-6-4-5-16(3)11-17/h4-6,11,15,18H,7-10,12-14H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91924636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).