2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide

C23H24N4O4S — CID 4878127

IUPAC2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1
InChIInChI=1S/C23H24N4O4S/c1-14-10-15(2)21(16(3)11-14)19-13-32-23(24-19)25-22(28)18-12-17(27(29)30)4-5-20(18)26-6-8-31-9-7-26/h4-5,10-13H,6-9H2,1-3H3,(H,24,25,28)
InChIKeyPKYOKWSTIYSJTO-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.73
Rot. Bonds5

About 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide

2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4878127) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4878127
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1
InChIInChI=1S/C23H24N4O4S/c1-14-10-15(2)21(16(3)11-14)19-13-32-23(24-19)25-22(28)18-12-17(27(29)30)4-5-20(18)26-6-8-31-9-7-26/h4-5,10-13H,6-9H2,1-3H3,(H,24,25,28)
InChIKeyPKYOKWSTIYSJTO-UHFFFAOYSA-N
XLogP4.73
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.73
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-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide (CID 4878127) is 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide is Cc1cc(C)c(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)c(C)c1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is PKYOKWSTIYSJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14-10-15(2)21(16(3)11-14)19-13-32-23(24-19)25-22(28)18-12-17(27(29)30)4-5-20(18)26-6-8-31-9-7-26/h4-5,10-13H,6-9H2,1-3H3,(H,24,25,28).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
2-morpholin-4-yl-5-nitro-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 452.54 g/mol, XLogP of 4.73, 5 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-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4878127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).