3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile

C26H28N6O2S — CID 11547644

IUPAC3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H28N6O2S/c27-17-18-2-1-3-19(16-18)23(33)24-25(28)30-26(35-24)29-20-4-6-21(7-5-20)31-10-8-22(9-11-31)32-12-14-34-15-13-32/h1-7,16,22H,8-15,28H2,(H,29,30)
InChIKeyCEENFOIUNKLFPX-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.87
Rot. Bonds6

About 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile

3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (PubChem CID 11547644) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
PubChem CID11547644
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1
InChIInChI=1S/C26H28N6O2S/c27-17-18-2-1-3-19(16-18)23(33)24-25(28)30-26(35-24)29-20-4-6-21(7-5-20)31-10-8-22(9-11-31)32-12-14-34-15-13-32/h1-7,16,22H,8-15,28H2,(H,29,30)
InChIKeyCEENFOIUNKLFPX-UHFFFAOYSA-N
XLogP3.87
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The IUPAC name of 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile (CID 11547644) is 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc2N)c1.
What is the InChIKey of 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
The InChIKey is CEENFOIUNKLFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c27-17-18-2-1-3-19(16-18)23(33)24-25(28)30-26(35-24)29-20-4-6-21(7-5-20)31-10-8-22(9-11-31)32-12-14-34-15-13-32/h1-7,16,22H,8-15,28H2,(H,29,30).
What are the key properties of 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile?
3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile has a molecular weight of 488.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile is sourced from PubChem (CID 11547644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).