2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide

C26H22N4O4S — CID 3574667

IUPAC2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C26H22N4O4S/c31-25(22-16-21(30(32)33)10-11-24(22)29-12-14-34-15-13-29)28-26-27-23(17-35-26)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-11,16-17H,12-15H2,(H,27,28,31)
InChIKeyFXQJOSXIXMMUCG-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.47
Rot. Bonds6

About 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide

2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 3574667) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID3574667
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C26H22N4O4S/c31-25(22-16-21(30(32)33)10-11-24(22)29-12-14-34-15-13-29)28-26-27-23(17-35-26)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-11,16-17H,12-15H2,(H,27,28,31)
InChIKeyFXQJOSXIXMMUCG-UHFFFAOYSA-N
XLogP5.47
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide (CID 3574667) is 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is FXQJOSXIXMMUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-25(22-16-21(30(32)33)10-11-24(22)29-12-14-34-15-13-29)28-26-27-23(17-35-26)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-11,16-17H,12-15H2,(H,27,28,31).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide?
2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 486.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3574667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).