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

C18H29N3O2S — CID 155987928

IUPAC1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3scnc3C)CC2)CC(O)C1(C)C
InChIInChI=1S/C18H29N3O2S/c1-13-15(24-12-19-13)10-20-7-5-18(6-8-20)9-16(23)17(3,4)21(11-18)14(2)22/h12,16,23H,5-11H2,1-4H3
InChIKeyUUWQBRZTVHYYAT-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.43
Rot. Bonds2

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

1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (PubChem CID 155987928) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
PubChem CID155987928
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3scnc3C)CC2)CC(O)C1(C)C
InChIInChI=1S/C18H29N3O2S/c1-13-15(24-12-19-13)10-20-7-5-18(6-8-20)9-16(23)17(3,4)21(11-18)14(2)22/h12,16,23H,5-11H2,1-4H3
InChIKeyUUWQBRZTVHYYAT-UHFFFAOYSA-N
XLogP2.43
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The IUPAC name of 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) is 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is CC(=O)N1CC2(CCN(Cc3scnc3C)CC2)CC(O)C1(C)C.
What is the InChIKey of 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The InChIKey is UUWQBRZTVHYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-13-15(24-12-19-13)10-20-7-5-18(6-8-20)9-16(23)17(3,4)21(11-18)14(2)22/h12,16,23H,5-11H2,1-4H3.
What are the key properties of 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone has a molecular weight of 351.52 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3,3-dimethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is sourced from PubChem (CID 155987928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).