[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C22H32N4O3 — CID 46971380

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCc1noc(C)c1Cc1c(C(=O)N2CCCCC2CCN2CCCC2)noc1C
InChIInChI=1S/C22H32N4O3/c1-15-19(16(2)28-23-15)14-20-17(3)29-24-21(20)22(27)26-12-5-4-8-18(26)9-13-25-10-6-7-11-25/h18H,4-14H2,1-3H3
InChIKeyODJGAWCQCFVWPT-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.66
Rot. Bonds6

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 46971380) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID46971380
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESCc1noc(C)c1Cc1c(C(=O)N2CCCCC2CCN2CCCC2)noc1C
InChIInChI=1S/C22H32N4O3/c1-15-19(16(2)28-23-15)14-20-17(3)29-24-21(20)22(27)26-12-5-4-8-18(26)9-13-25-10-6-7-11-25/h18H,4-14H2,1-3H3
InChIKeyODJGAWCQCFVWPT-UHFFFAOYSA-N
XLogP3.66
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 46971380) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is Cc1noc(C)c1Cc1c(C(=O)N2CCCCC2CCN2CCCC2)noc1C.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is ODJGAWCQCFVWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15-19(16(2)28-23-15)14-20-17(3)29-24-21(20)22(27)26-12-5-4-8-18(26)9-13-25-10-6-7-11-25/h18H,4-14H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 400.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46971380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).