1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone

C20H21N3O5S — CID 4041630

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 4041630) 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-[(5-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-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
• PubChem CID: 4041630
• 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-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
• SMILES: Cc1ccc2oc(SCc3nc(C(=O)N4CCC5(CC4)OCCO5)co3)nc2c1
• InChI: InChI=1S/C20H21N3O5S/c1-13-2-3-16-14(10-13)22-19(28-16)29-12-17-21-15(11-25-17)18(24)23-6-4-20(5-7-23)26-8-9-27-20/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: CHNBYFMLGLRZLA-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-[(5-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-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone (CID 4041630) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-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-[(5-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-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone is Cc1ccc2oc(SCc3nc(C(=O)N4CCC5(CC4)OCCO5)co3)nc2c1.

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?

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

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-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-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 4041630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).