(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one

C19H23N3O2S — CID 155988433

IUPAC(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1N[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1nccs1)C2
InChIInChI=1S/C19H23N3O2S/c23-15-11-19(18(24)21-17(15)14-5-2-1-3-6-14)7-4-9-22(13-19)12-16-20-8-10-25-16/h1-3,5-6,8,10,15,17,23H,4,7,9,11-13H2,(H,21,24)/t15-,17+,19+/m1/s1
InChIKeySRLXSAVUOHWTJA-AYBZRNKSSA-N
MW357.48 g/mol
LogP2.35
Rot. Bonds3

About (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one

(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155988433) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155988433
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1N[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1nccs1)C2
InChIInChI=1S/C19H23N3O2S/c23-15-11-19(18(24)21-17(15)14-5-2-1-3-6-14)7-4-9-22(13-19)12-16-20-8-10-25-16/h1-3,5-6,8,10,15,17,23H,4,7,9,11-13H2,(H,21,24)/t15-,17+,19+/m1/s1
InChIKeySRLXSAVUOHWTJA-AYBZRNKSSA-N
XLogP2.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one (CID 155988433) is (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one is O=C1N[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1nccs1)C2.
What is the InChIKey of (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is SRLXSAVUOHWTJA-AYBZRNKSSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-15-11-19(18(24)21-17(15)14-5-2-1-3-6-14)7-4-9-22(13-19)12-16-20-8-10-25-16/h1-3,5-6,8,10,15,17,23H,4,7,9,11-13H2,(H,21,24)/t15-,17+,19+/m1/s1.
What are the key properties of (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one?
(3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 357.48 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-4-hydroxy-3-phenyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155988433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).