(5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C17H19N3OS — CID 97471843

IUPAC(5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1NCC[C@]12CN(Cc1nccs1)C[C@H]2c1ccccc1
InChIInChI=1S/C17H19N3OS/c21-16-17(6-7-19-16)12-20(11-15-18-8-9-22-15)10-14(17)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-12H2,(H,19,21)/t14-,17+/m0/s1
InChIKeyIIDNWWGGHMTNKO-WMLDXEAASA-N
MW313.43 g/mol
LogP2.25
Rot. Bonds3

About (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471843) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471843
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1NCC[C@]12CN(Cc1nccs1)C[C@H]2c1ccccc1
InChIInChI=1S/C17H19N3OS/c21-16-17(6-7-19-16)12-20(11-15-18-8-9-22-15)10-14(17)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-12H2,(H,19,21)/t14-,17+/m0/s1
InChIKeyIIDNWWGGHMTNKO-WMLDXEAASA-N
XLogP2.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97471843) is (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is O=C1NCC[C@]12CN(Cc1nccs1)C[C@H]2c1ccccc1.
What is the InChIKey of (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is IIDNWWGGHMTNKO-WMLDXEAASA-N. The full InChI is InChI=1S/C17H19N3OS/c21-16-17(6-7-19-16)12-20(11-15-18-8-9-22-15)10-14(17)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-12H2,(H,19,21)/t14-,17+/m0/s1.
What are the key properties of (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 313.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).