(2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one

C21H26ClN7O3S — CID 40852751

IUPAC(2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H]1S[C@@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O
InChIInChI=1S/C21H26ClN7O3S/c1-14-17(30)29(18(33-14)15-2-4-16(22)5-3-15)26-19-23-20(27-6-10-31-11-7-27)25-21(24-19)28-8-12-32-13-9-28/h2-5,14,18H,6-13H2,1H3,(H,23,24,25,26)/t14-,18+/m1/s1
InChIKeyKXICOXGFKLFTAA-KDOFPFPSSA-N
MW492.01 g/mol
LogP2.19
Rot. Bonds5

About (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one

(2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 40852751) has the molecular formula C21H26ClN7O3S and a molecular weight of 492.01 g/mol. Its IUPAC name is (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one
PubChem CID40852751
Molecular FormulaC21H26ClN7O3S
Molecular Weight492.01 g/mol
Exact Mass491.15
IUPAC Name(2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one
SMILESC[C@H]1S[C@@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O
InChIInChI=1S/C21H26ClN7O3S/c1-14-17(30)29(18(33-14)15-2-4-16(22)5-3-15)26-19-23-20(27-6-10-31-11-7-27)25-21(24-19)28-8-12-32-13-9-28/h2-5,14,18H,6-13H2,1H3,(H,23,24,25,26)/t14-,18+/m1/s1
InChIKeyKXICOXGFKLFTAA-KDOFPFPSSA-N
XLogP2.19
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.01
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-[(4,6-Di-4-morpholinyl-1,3,5-triazin-2-yl)amino]-2-phenyl-1,3-thiazolidin-4-one
CID 2844536
2-(4-Chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-thiazolidin-4-one
CID 5102546
(2R)-2-(4-chlorophenyl)-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 71592538
(2R)-2-(4-chlorophenyl)-5-methyl-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 71592542
3-[[4,6-Di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenyl-1,3-thiazolidin-4-one
CID 4091653
2-(4-Chlorophenyl)-3-{[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]amino}-5-methyl-1,3-thiazolidin-4-one
CID 4200680
(2S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-phenyl-1,3-thiazolidin-4-one
CID 1039822
(2R)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-phenyl-1,3-thiazolidin-4-one
CID 1039823
(2R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenyl-1,3-thiazolidin-4-one
CID 1240458
(2S)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-thiazolidin-4-one
CID 1280900
(2R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-thiazolidin-4-one
CID 1280901
(2S)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenyl-1,3-thiazolidin-4-one
CID 7032091

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one (CID 40852751) is (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one is C[C@H]1S[C@@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O.
What is the InChIKey of (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is KXICOXGFKLFTAA-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H26ClN7O3S/c1-14-17(30)29(18(33-14)15-2-4-16(22)5-3-15)26-19-23-20(27-6-10-31-11-7-27)25-21(24-19)28-8-12-32-13-9-28/h2-5,14,18H,6-13H2,1H3,(H,23,24,25,26)/t14-,18+/m1/s1.
What are the key properties of (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one?
(2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 492.01 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 40852751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).