4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide

C21H25N7O3S — CID 72949031

IUPAC4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESC[C@H]1COC[C@H](C)N1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIInChI=1S/C21H25N7O3S/c1-12-10-30-11-13(2)28(12)20-24-17(16-9-23-19(22)32-16)25-21(26-20)31-15-7-5-14(6-8-15)18(29)27(3)4/h5-9,12-13H,10-11H2,1-4H3,(H2,22,23)/t12-,13-/m0/s1
InChIKeyPLJMSCIVANOIEI-STQMWFEESA-N
MW455.54 g/mol
LogP2.68
Rot. Bonds5

About 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide

4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 72949031) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
PubChem CID72949031
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
SMILESC[C@H]1COC[C@H](C)N1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIInChI=1S/C21H25N7O3S/c1-12-10-30-11-13(2)28(12)20-24-17(16-9-23-19(22)32-16)25-21(26-20)31-15-7-5-14(6-8-15)18(29)27(3)4/h5-9,12-13H,10-11H2,1-4H3,(H2,22,23)/t12-,13-/m0/s1
InChIKeyPLJMSCIVANOIEI-STQMWFEESA-N
XLogP2.68
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide (CID 72949031) is 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide is C[C@H]1COC[C@H](C)N1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1.
What is the InChIKey of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is PLJMSCIVANOIEI-STQMWFEESA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-12-10-30-11-13(2)28(12)20-24-17(16-9-23-19(22)32-16)25-21(26-20)31-15-7-5-14(6-8-15)18(29)27(3)4/h5-9,12-13H,10-11H2,1-4H3,(H2,22,23)/t12-,13-/m0/s1.
What are the key properties of 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide?
4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 455.54 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-amino-1,3-thiazol-5-yl)-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 72949031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).