1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone

C22H22N2O4S — CID 45220223

IUPAC1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCc1oc(-c2cccs2)nc1CN1CCCC(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H22N2O4S/c1-14-17(23-22(28-14)20-5-3-9-29-20)12-24-8-2-4-16(11-24)21(25)15-6-7-18-19(10-15)27-13-26-18/h3,5-7,9-10,16H,2,4,8,11-13H2,1H3
InChIKeyCNGJYIPKRVIRMI-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.54
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone

1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone (PubChem CID 45220223) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone
PubChem CID45220223
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone
SMILESCc1oc(-c2cccs2)nc1CN1CCCC(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H22N2O4S/c1-14-17(23-22(28-14)20-5-3-9-29-20)12-24-8-2-4-16(11-24)21(25)15-6-7-18-19(10-15)27-13-26-18/h3,5-7,9-10,16H,2,4,8,11-13H2,1H3
InChIKeyCNGJYIPKRVIRMI-UHFFFAOYSA-N
XLogP4.54
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone (CID 45220223) is 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone is Cc1oc(-c2cccs2)nc1CN1CCCC(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone?
The InChIKey is CNGJYIPKRVIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-17(23-22(28-14)20-5-3-9-29-20)12-24-8-2-4-16(11-24)21(25)15-6-7-18-19(10-15)27-13-26-18/h3,5-7,9-10,16H,2,4,8,11-13H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone?
1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 45220223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).