1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone

C19H27N3O2S — CID 146187132

IUPAC1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CC[C@]3(C2)SN(c2ccccc2)C[C@H]3O)CC1
InChIInChI=1S/C19H27N3O2S/c1-15(23)20-10-7-16(8-11-20)21-12-9-19(14-21)18(24)13-22(25-19)17-5-3-2-4-6-17/h2-6,16,18,24H,7-14H2,1H3/t18-,19-/m1/s1
InChIKeyZQUMTCFXZYAFCH-RTBURBONSA-N
MW361.51 g/mol
LogP1.97
Rot. Bonds2

About 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone

1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone (PubChem CID 146187132) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone
PubChem CID146187132
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CC[C@]3(C2)SN(c2ccccc2)C[C@H]3O)CC1
InChIInChI=1S/C19H27N3O2S/c1-15(23)20-10-7-16(8-11-20)21-12-9-19(14-21)18(24)13-22(25-19)17-5-3-2-4-6-17/h2-6,16,18,24H,7-14H2,1H3/t18-,19-/m1/s1
InChIKeyZQUMTCFXZYAFCH-RTBURBONSA-N
XLogP1.97
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone (CID 146187132) is 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CC[C@]3(C2)SN(c2ccccc2)C[C@H]3O)CC1.
What is the InChIKey of 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone?
The InChIKey is ZQUMTCFXZYAFCH-RTBURBONSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-15(23)20-10-7-16(8-11-20)21-12-9-19(14-21)18(24)13-22(25-19)17-5-3-2-4-6-17/h2-6,16,18,24H,7-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone?
1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone has a molecular weight of 361.51 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4R,5R)-4-hydroxy-2-phenyl-1-thia-2,7-diazaspiro[4.4]nonan-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 146187132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).