(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one

C26H28N4O2S — CID 129457219

IUPAC(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
SMILESCc1csc(Nc2cccc(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccccc3)c2)n1
InChIInChI=1S/C26H28N4O2S/c1-18-17-33-25(28-18)29-21-9-5-8-20(14-21)24(32)30-12-10-26(11-13-30)15-23(31)27-16-22(26)19-6-3-2-4-7-19/h2-9,14,17,22H,10-13,15-16H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1
InChIKeyOORRKJIETXDNQG-JOCHJYFZSA-N
MW460.60 g/mol
LogP4.72
Rot. Bonds4

About (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one

(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 129457219) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID129457219
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one
SMILESCc1csc(Nc2cccc(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccccc3)c2)n1
InChIInChI=1S/C26H28N4O2S/c1-18-17-33-25(28-18)29-21-9-5-8-20(14-21)24(32)30-12-10-26(11-13-30)15-23(31)27-16-22(26)19-6-3-2-4-7-19/h2-9,14,17,22H,10-13,15-16H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1
InChIKeyOORRKJIETXDNQG-JOCHJYFZSA-N
XLogP4.72
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one (CID 129457219) is (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one is Cc1csc(Nc2cccc(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccccc3)c2)n1.
What is the InChIKey of (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is OORRKJIETXDNQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18-17-33-25(28-18)29-21-9-5-8-20(14-21)24(32)30-12-10-26(11-13-30)15-23(31)27-16-22(26)19-6-3-2-4-7-19/h2-9,14,17,22H,10-13,15-16H2,1H3,(H,27,31)(H,28,29)/t22-/m1/s1.
What are the key properties of (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 460.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[3-[(4-methyl-1,3-thiazol-2-yl)amino]benzoyl]-5-phenyl-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 129457219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).