1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone

C20H21N3O5S — CID 1200723

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 1200723) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
• PubChem CID: 1200723
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
• SMILES: Cc1cccc2oc(SCc3nc(C(=O)N4CCC5(CC4)OCCO5)co3)nc12
• InChI: InChI=1S/C20H21N3O5S/c1-13-3-2-4-15-17(13)22-19(28-15)29-12-16-21-14(11-25-16)18(24)23-7-5-20(6-8-23)26-9-10-27-20/h2-4,11H,5-10,12H2,1H3
• InChIKey: UGXAVPYCPZTGPJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 90.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone (CID 1200723) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone.

What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone is Cc1cccc2oc(SCc3nc(C(=O)N4CCC5(CC4)OCCO5)co3)nc12.

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?

The InChIKey is UGXAVPYCPZTGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13-3-2-4-15-17(13)22-19(28-15)29-12-16-21-14(11-25-16)18(24)23-7-5-20(6-8-23)26-9-10-27-20/h2-4,11H,5-10,12H2,1H3.

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 415.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 1200723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).