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

C17H27N3O2S — CID 124992879

IUPAC1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3nccs3)CC2)C[C@H](O)C1(C)C
InChIInChI=1S/C17H27N3O2S/c1-13(21)20-12-17(10-14(22)16(20,2)3)4-7-19(8-5-17)11-15-18-6-9-23-15/h6,9,14,22H,4-5,7-8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyPTVGPDOLTAXBJY-AWEZNQCLSA-N
MW337.49 g/mol
LogP2.12
Rot. Bonds2

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

1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (PubChem CID 124992879) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
PubChem CID124992879
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCN(Cc3nccs3)CC2)C[C@H](O)C1(C)C
InChIInChI=1S/C17H27N3O2S/c1-13(21)20-12-17(10-14(22)16(20,2)3)4-7-19(8-5-17)11-15-18-6-9-23-15/h6,9,14,22H,4-5,7-8,10-12H2,1-3H3/t14-/m0/s1
InChIKeyPTVGPDOLTAXBJY-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The IUPAC name of 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (CID 124992879) is 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is CC(=O)N1CC2(CCN(Cc3nccs3)CC2)C[C@H](O)C1(C)C.
What is the InChIKey of 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The InChIKey is PTVGPDOLTAXBJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(21)20-12-17(10-14(22)16(20,2)3)4-7-19(8-5-17)11-15-18-6-9-23-15/h6,9,14,22H,4-5,7-8,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
1-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-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-[(4S)-4-hydroxy-3,3-dimethyl-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is sourced from PubChem (CID 124992879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).