1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C20H31N3O3S — CID 171906400

IUPAC1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)cs1
InChIInChI=1S/C20H31N3O3S/c1-15-21-16(13-27-15)10-19(25)22-6-4-20(5-7-22)11-18(24)12-23(14-20)17-2-8-26-9-3-17/h13,17-18,24H,2-12,14H2,1H3
InChIKeyVNOIUAQMMIERHV-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.85
Rot. Bonds3

About 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 171906400) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID171906400
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)cs1
InChIInChI=1S/C20H31N3O3S/c1-15-21-16(13-27-15)10-19(25)22-6-4-20(5-7-22)11-18(24)12-23(14-20)17-2-8-26-9-3-17/h13,17-18,24H,2-12,14H2,1H3
InChIKeyVNOIUAQMMIERHV-UHFFFAOYSA-N
XLogP1.85
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dimethylpyrazol-4-yl)-1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 172897528
1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 171915834
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
CID 171915962
(3,5-dimethylimidazol-4-yl)-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171912358
1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 110156506
8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97194827
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114680127
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 171910424
(5-fluoro-2-pyridinyl)-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171914263
1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171317269
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 95895868
1-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 96576936

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 171906400) is 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCC3(CC2)CC(O)CN(C2CCOCC2)C3)cs1.
What is the InChIKey of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is VNOIUAQMMIERHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15-21-16(13-27-15)10-19(25)22-6-4-20(5-7-22)11-18(24)12-23(14-20)17-2-8-26-9-3-17/h13,17-18,24H,2-12,14H2,1H3.
What are the key properties of 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 393.55 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 171906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).