1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone

C19H25N5O3S — CID 3239667

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone (PubChem CID 3239667) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone
• PubChem CID: 3239667
• Molecular Formula: C19H25N5O3S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.17
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone
• SMILES: O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C19H25N5O3S/c25-16(22-10-5-19(6-11-22)26-12-13-27-19)15-4-3-9-24(14-15)18-21-20-17(28-18)23-7-1-2-8-23/h1-2,7-8,15H,3-6,9-14H2
• InChIKey: JLOGBSQDOAVCMI-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	1.91
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-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone (CID 3239667) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone.

What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone is O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCC2(CC1)OCCO2.

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?

The InChIKey is JLOGBSQDOAVCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c25-16(22-10-5-19(6-11-22)26-12-13-27-19)15-4-3-9-24(14-15)18-21-20-17(28-18)23-7-1-2-8-23/h1-2,7-8,15H,3-6,9-14H2.

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone has a molecular weight of 403.51 g/mol, XLogP of 1.91, 3 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-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 3239667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).