5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C20H25N4O3S+ — CID 7199137

About 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7199137) has the molecular formula C20H25N4O3S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7199137
• Molecular Formula: C20H25N4O3S+
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.16
• IUPAC Name: 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1cccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCC3(CC2)OCCO3)c1
• InChI: InChI=1S/C20H24N4O3S/c1-13-4-3-5-15(12-13)16(17-18(25)24-19(28-17)21-14(2)22-24)23-8-6-20(7-9-23)26-10-11-27-20/h3-5,12,16,25H,6-11H2,1-2H3/p+1/t16-/m1/s1
• InChIKey: ZHICFMWVCYQIGE-MRXNPFEDSA-O
• XLogP: 1.62
• TPSA: 73.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7199137) is 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1cccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCC3(CC2)OCCO3)c1.

What is the InChIKey of 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is ZHICFMWVCYQIGE-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H24N4O3S/c1-13-4-3-5-15(12-13)16(17-18(25)24-19(28-17)21-14(2)22-24)23-8-6-20(7-9-23)26-10-11-27-20/h3-5,12,16,25H,6-11H2,1-2H3/p+1/t16-/m1/s1.

What are the key properties of 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 401.51 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7199137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).