[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

C24H32N2O4S — CID 126740950

IUPAC[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
SMILESCc1ncc(C2CC(O)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1
InChIInChI=1S/C24H32N2O4S/c1-15(2)29-20-6-5-18(11-16(20)3)23(28)26-9-7-24(8-10-26)13-19(27)12-21(30-24)22-14-25-17(4)31-22/h5-6,11,14-15,19,21,27H,7-10,12-13H2,1-4H3
InChIKeyXXTUIPIQQRLTOJ-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.43
Rot. Bonds4

About [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

[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 (PubChem CID 126740950) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126740950
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name[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
SMILESCc1ncc(C2CC(O)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1
InChIInChI=1S/C24H32N2O4S/c1-15(2)29-20-6-5-18(11-16(20)3)23(28)26-9-7-24(8-10-26)13-19(27)12-21(30-24)22-14-25-17(4)31-22/h5-6,11,14-15,19,21,27H,7-10,12-13H2,1-4H3
InChIKeyXXTUIPIQQRLTOJ-UHFFFAOYSA-N
XLogP4.43
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052
[(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
[(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
(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
[(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-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undec-2-en-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741092
[(4S)-6-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158002391
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70872873
[8-(2,2-difluoroethyl)-10-(1-methylimidazol-2-yl)-1-oxa-3,8-diazaspiro[5.5]undecan-3-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 123903445
(4-benzyl-2-ethenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 86672478
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ncc(C2CC(O)CC3(CCN(C(=O)c4ccc(OC(C)C)c(C)c4)CC3)O2)s1.
What is the InChIKey of [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?
The InChIKey is XXTUIPIQQRLTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-15(2)29-20-6-5-18(11-16(20)3)23(28)26-9-7-24(8-10-26)13-19(27)12-21(30-24)22-14-25-17(4)31-22/h5-6,11,14-15,19,21,27H,7-10,12-13H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 444.60 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126740950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).