[4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone

C26H36N2O4S — CID 71666500

IUPAC[4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCCOC1CC(c2scnc2C)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIInChI=1S/C26H36N2O4S/c1-6-30-21-14-23(24-19(5)27-16-33-24)32-26(15-21)9-11-28(12-10-26)25(29)20-7-8-22(18(4)13-20)31-17(2)3/h7-8,13,16-17,21,23H,6,9-12,14-15H2,1-5H3
InChIKeyNJQZTSCQNMJSGK-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.48
Rot. Bonds6

About [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone

[4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (PubChem CID 71666500) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
PubChem CID71666500
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name[4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCCOC1CC(c2scnc2C)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIInChI=1S/C26H36N2O4S/c1-6-30-21-14-23(24-19(5)27-16-33-24)32-26(15-21)9-11-28(12-10-26)25(29)20-7-8-22(18(4)13-20)31-17(2)3/h7-8,13,16-17,21,23H,6,9-12,14-15H2,1-5H3
InChIKeyNJQZTSCQNMJSGK-UHFFFAOYSA-N
XLogP5.48
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (CID 71666500) is [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is CCOC1CC(c2scnc2C)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1.
What is the InChIKey of [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The InChIKey is NJQZTSCQNMJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-6-30-21-14-23(24-19(5)27-16-33-24)32-26(15-21)9-11-28(12-10-26)25(29)20-7-8-22(18(4)13-20)31-17(2)3/h7-8,13,16-17,21,23H,6,9-12,14-15H2,1-5H3.
What are the key properties of [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
[4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone has a molecular weight of 472.65 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2-(4-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 71666500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).