1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C26H26N6O3S2 — CID 1200464

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 1200464) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• PubChem CID: 1200464
• Molecular Formula: C26H26N6O3S2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
• SMILES: Cc1ccc(-n2c(SCc3nc(C(=O)N4CCC5(CC4)OCCO5)cs3)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C26H26N6O3S2/c1-18-2-4-20(5-3-18)32-23(19-6-10-27-11-7-19)29-30-25(32)37-17-22-28-21(16-36-22)24(33)31-12-8-26(9-13-31)34-14-15-35-26/h2-7,10-11,16H,8-9,12-15,17H2,1H3
• InChIKey: OSNTYIDOSGEIAD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 95.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 1200464) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is Cc1ccc(-n2c(SCc3nc(C(=O)N4CCC5(CC4)OCCO5)cs3)nnc2-c2ccncc2)cc1.

What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

The InChIKey is OSNTYIDOSGEIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-18-2-4-20(5-3-18)32-23(19-6-10-27-11-7-19)29-30-25(32)37-17-22-28-21(16-36-22)24(33)31-12-8-26(9-13-31)34-14-15-35-26/h2-7,10-11,16H,8-9,12-15,17H2,1H3.

What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 534.67 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1200464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).