2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide

C21H22N4O3S — CID 6904472

IUPAC2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)o1
InChIInChI=1S/C21H22N4O3S/c1-14-12-17(15(2)28-14)20(26)24-22-13-18-19(16-6-4-3-5-7-16)23-21(29-18)25-8-10-27-11-9-25/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)/b22-13+
InChIKeyFVHPNKJVBKJTFS-LPYMAVHISA-N
MW410.50 g/mol
LogP3.62
Rot. Bonds5

About 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide

2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide (PubChem CID 6904472) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide
PubChem CID6904472
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)o1
InChIInChI=1S/C21H22N4O3S/c1-14-12-17(15(2)28-14)20(26)24-22-13-18-19(16-6-4-3-5-7-16)23-21(29-18)25-8-10-27-11-9-25/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)/b22-13+
InChIKeyFVHPNKJVBKJTFS-LPYMAVHISA-N
XLogP3.62
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide (CID 6904472) is 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide is Cc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)o1.
What is the InChIKey of 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide?
The InChIKey is FVHPNKJVBKJTFS-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-12-17(15(2)28-14)20(26)24-22-13-18-19(16-6-4-3-5-7-16)23-21(29-18)25-8-10-27-11-9-25/h3-7,12-13H,8-11H2,1-2H3,(H,24,26)/b22-13+.
What are the key properties of 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide?
2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]furan-3-carboxamide is sourced from PubChem (CID 6904472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).