(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol

C19H28N2O3S — CID 146182375

IUPAC(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESO=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(C1CCCCCC1)C2
InChIInChI=1S/C19H28N2O3S/c22-18-14-21(17-10-6-3-7-11-17)25(23,24)19(18)12-13-20(15-19)16-8-4-1-2-5-9-16/h3,6-7,10-11,16,18,22H,1-2,4-5,8-9,12-15H2/t18-,19+/m0/s1
InChIKeyQCXKDFNRWMVAEE-RBUKOAKNSA-N
MW364.51 g/mol
LogP2.36
Rot. Bonds2

About (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol

(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol (PubChem CID 146182375) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol.

Molecular Properties

Compound Name(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
PubChem CID146182375
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol
SMILESO=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(C1CCCCCC1)C2
InChIInChI=1S/C19H28N2O3S/c22-18-14-21(17-10-6-3-7-11-17)25(23,24)19(18)12-13-20(15-19)16-8-4-1-2-5-9-16/h3,6-7,10-11,16,18,22H,1-2,4-5,8-9,12-15H2/t18-,19+/m0/s1
InChIKeyQCXKDFNRWMVAEE-RBUKOAKNSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The IUPAC name of (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol (CID 146182375) is (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol.
What is the SMILES notation for (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The canonical SMILES for (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol is O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(C1CCCCCC1)C2.
What is the InChIKey of (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
The InChIKey is QCXKDFNRWMVAEE-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H28N2O3S/c22-18-14-21(17-10-6-3-7-11-17)25(23,24)19(18)12-13-20(15-19)16-8-4-1-2-5-9-16/h3,6-7,10-11,16,18,22H,1-2,4-5,8-9,12-15H2/t18-,19+/m0/s1.
What are the key properties of (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol?
(4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol has a molecular weight of 364.51 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-7-cycloheptyl-1,1-dioxo-2-phenyl-1λ6-thia-2,7-diazaspiro[4.4]nonan-4-ol is sourced from PubChem (CID 146182375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).