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

C22H25N3O5S — CID 53168443

IUPAC1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESCc1oc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1C(=O)N1CCSCC1
InChIInChI=1S/C22H25N3O5S/c1-14-19(22(27)25-8-10-31-11-9-25)23-20(30-14)15-4-6-24(7-5-15)21(26)16-2-3-17-18(12-16)29-13-28-17/h2-3,12,15H,4-11,13H2,1H3
InChIKeyTYWHIGPTWPCYOF-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.92
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 53168443) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
PubChem CID53168443
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
SMILESCc1oc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1C(=O)N1CCSCC1
InChIInChI=1S/C22H25N3O5S/c1-14-19(22(27)25-8-10-31-11-9-25)23-20(30-14)15-4-6-24(7-5-15)21(26)16-2-3-17-18(12-16)29-13-28-17/h2-3,12,15H,4-11,13H2,1H3
InChIKeyTYWHIGPTWPCYOF-UHFFFAOYSA-N
XLogP2.92
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.92
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-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone (CID 53168443) is 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone is Cc1oc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1C(=O)N1CCSCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is TYWHIGPTWPCYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-19(22(27)25-8-10-31-11-9-25)23-20(30-14)15-4-6-24(7-5-15)21(26)16-2-3-17-18(12-16)29-13-28-17/h2-3,12,15H,4-11,13H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 443.53 g/mol, XLogP of 2.92, 3 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-[4-[5-methyl-4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53168443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).