(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one

C25H23ClFN3OS — CID 67408616

IUPAC(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESC[C@@H]1C[C@]2(C=CC(=O)N2c2cccc(F)c2)CCN1Cc1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C25H23ClFN3OS/c1-17-14-25(9-8-24(31)30(25)21-7-3-6-20(27)13-21)10-11-29(17)15-23-28-22(16-32-23)18-4-2-5-19(26)12-18/h2-9,12-13,16-17H,10-11,14-15H2,1H3/t17-,25+/m1/s1
InChIKeyGUFSASPHPVEDNF-NSYGIPOTSA-N
MW468.00 g/mol
LogP5.93
Rot. Bonds4

About (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one

(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 67408616) has the molecular formula C25H23ClFN3OS and a molecular weight of 468.00 g/mol. Its IUPAC name is (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID67408616
Molecular FormulaC25H23ClFN3OS
Molecular Weight468.00 g/mol
Exact Mass467.12
IUPAC Name(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESC[C@@H]1C[C@]2(C=CC(=O)N2c2cccc(F)c2)CCN1Cc1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C25H23ClFN3OS/c1-17-14-25(9-8-24(31)30(25)21-7-3-6-20(27)13-21)10-11-29(17)15-23-28-22(16-32-23)18-4-2-5-19(26)12-18/h2-9,12-13,16-17H,10-11,14-15H2,1H3/t17-,25+/m1/s1
InChIKeyGUFSASPHPVEDNF-NSYGIPOTSA-N
XLogP5.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 67408616) is (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is C[C@@H]1C[C@]2(C=CC(=O)N2c2cccc(F)c2)CCN1Cc1nc(-c2cccc(Cl)c2)cs1.
What is the InChIKey of (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is GUFSASPHPVEDNF-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H23ClFN3OS/c1-17-14-25(9-8-24(31)30(25)21-7-3-6-20(27)13-21)10-11-29(17)15-23-28-22(16-32-23)18-4-2-5-19(26)12-18/h2-9,12-13,16-17H,10-11,14-15H2,1H3/t17-,25+/m1/s1.
What are the key properties of (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one?
(5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 468.00 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-8-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67408616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).