1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone

C17H27N3O2S — CID 124975835

IUPAC1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3cncs3)CC2)C[C@@H](O)C1(C)C
InChIInChI=1S/C17H27N3O2S/c1-13(21)20-11-17(8-15(22)16(20,2)3)4-6-19(7-5-17)10-14-9-18-12-23-14/h9,12,15,22H,4-8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyLAXPLEXWMXGUGR-OAHLLOKOSA-N
MW337.49 g/mol
LogP2.12
Rot. Bonds2

About 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone

1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (PubChem CID 124975835) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
PubChem CID124975835
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3cncs3)CC2)C[C@@H](O)C1(C)C
InChIInChI=1S/C17H27N3O2S/c1-13(21)20-11-17(8-15(22)16(20,2)3)4-6-19(7-5-17)10-14-9-18-12-23-14/h9,12,15,22H,4-8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyLAXPLEXWMXGUGR-OAHLLOKOSA-N
XLogP2.12
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 155987928
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124962828
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125011492
1-[(4R)-4-hydroxy-3,3-dimethyl-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124941194
8-(1,3-thiazol-5-ylmethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 112548802
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 124985805
1-[3,3-dimethyl-4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 75500701
1-[4-hydroxy-3,3-dimethyl-9-(3-methyl-1,2-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 110156043
(E)-1-(2-acetyl-4-hydroxy-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 132770926
1-[(2S)-2-methyl-4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 141277856
3-(hydroxymethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-ol
CID 130700479
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125009214

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The IUPAC name of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (CID 124975835) is 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is CC(=O)N1CC2(CCN(Cc3cncs3)CC2)C[C@@H](O)C1(C)C.
What is the InChIKey of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The InChIKey is LAXPLEXWMXGUGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(21)20-11-17(8-15(22)16(20,2)3)4-6-19(7-5-17)10-14-9-18-12-23-14/h9,12,15,22H,4-8,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone has a molecular weight of 337.49 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is sourced from PubChem (CID 124975835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).