1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone

C21H26N2O6S — CID 42535305

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1cc(-c2nc(C)c(C(=O)N3CCC4(CC3)OCCO4)s2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6S/c1-13-18(20(24)23-7-5-21(6-8-23)28-9-10-29-21)30-19(22-13)14-11-15(25-2)17(27-4)16(12-14)26-3/h11-12H,5-10H2,1-4H3
InChIKeyXQZQQOUGEPEZBN-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.12
Rot. Bonds5

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 42535305) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
PubChem CID42535305
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1cc(-c2nc(C)c(C(=O)N3CCC4(CC3)OCCO4)s2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O6S/c1-13-18(20(24)23-7-5-21(6-8-23)28-9-10-29-21)30-19(22-13)14-11-15(25-2)17(27-4)16(12-14)26-3/h11-12H,5-10H2,1-4H3
InChIKeyXQZQQOUGEPEZBN-UHFFFAOYSA-N
XLogP3.12
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone (CID 42535305) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone is COc1cc(-c2nc(C)c(C(=O)N3CCC4(CC3)OCCO4)s2)cc(OC)c1OC.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is XQZQQOUGEPEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-13-18(20(24)23-7-5-21(6-8-23)28-9-10-29-21)30-19(22-13)14-11-15(25-2)17(27-4)16(12-14)26-3/h11-12H,5-10H2,1-4H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 434.51 g/mol, XLogP of 3.12, 5 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-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 42535305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).