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

C25H34N2O4S — CID 126741020

IUPAC[(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCCO[C@@H]1C[C@H](c2cncs2)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIInChI=1S/C25H34N2O4S/c1-5-29-20-13-22(23-15-26-16-32-23)31-25(14-20)8-10-27(11-9-25)24(28)19-6-7-21(18(4)12-19)30-17(2)3/h6-7,12,15-17,20,22H,5,8-11,13-14H2,1-4H3/t20-,22-/m1/s1
InChIKeyFOMSIWALEPYYJY-IFMALSPDSA-N
MW458.62 g/mol
LogP5.17
Rot. Bonds6

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

[(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (PubChem CID 126741020) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is [(2R,4R)-4-ethoxy-2-(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[(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
PubChem CID126741020
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name[(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCCO[C@@H]1C[C@H](c2cncs2)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIInChI=1S/C25H34N2O4S/c1-5-29-20-13-22(23-15-26-16-32-23)31-25(14-20)8-10-27(11-9-25)24(28)19-6-7-21(18(4)12-19)30-17(2)3/h6-7,12,15-17,20,22H,5,8-11,13-14H2,1-4H3/t20-,22-/m1/s1
InChIKeyFOMSIWALEPYYJY-IFMALSPDSA-N
XLogP5.17
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,4S)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741023
[(2R,4R)-4-ethoxy-2-(5-methoxy-3-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741035
[4-hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126740950
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052
(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 123839158
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-methoxy-5-methyl-3-pyridinyl)methanone
CID 71667074
[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 126740923
(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126740904
[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 123537052
(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66548535
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
3,4-dihydro-2H-chromen-8-yl-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(4-methoxy-3-methylphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methoxyphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methylphenyl)methanone
CID 159208352

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-ethoxy-2-(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 [(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (CID 126741020) is [(2R,4R)-4-ethoxy-2-(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 [(2R,4R)-4-ethoxy-2-(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 [(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is CCO[C@@H]1C[C@H](c2cncs2)OC2(CCN(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1.
What is the InChIKey of [(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The InChIKey is FOMSIWALEPYYJY-IFMALSPDSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-5-29-20-13-22(23-15-26-16-32-23)31-25(14-20)8-10-27(11-9-25)24(28)19-6-7-21(18(4)12-19)30-17(2)3/h6-7,12,15-17,20,22H,5,8-11,13-14H2,1-4H3/t20-,22-/m1/s1.
What are the key properties of [(2R,4R)-4-ethoxy-2-(1,3-thiazol-5-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
[(2R,4R)-4-ethoxy-2-(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 458.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-ethoxy-2-(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 126741020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).