3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate

C18H22N4O6S2 — CID 166703223

IUPAC3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCCN3CCOCC3)cs2)cc1
InChIInChI=1S/C18H22N4O6S2/c19-30(25,26)14-4-2-13(3-5-14)16(23)21-18-20-15(12-29-18)17(24)28-9-1-6-22-7-10-27-11-8-22/h2-5,12H,1,6-11H2,(H2,19,25,26)(H,20,21,23)
InChIKeyBZHXCEPXQPNEBA-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.92
Rot. Bonds8

About 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate

3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 166703223) has the molecular formula C18H22N4O6S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID166703223
Molecular FormulaC18H22N4O6S2
Molecular Weight454.53 g/mol
Exact Mass454.10
IUPAC Name3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate
SMILESNS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCCN3CCOCC3)cs2)cc1
InChIInChI=1S/C18H22N4O6S2/c19-30(25,26)14-4-2-13(3-5-14)16(23)21-18-20-15(12-29-18)17(24)28-9-1-6-22-7-10-27-11-8-22/h2-5,12H,1,6-11H2,(H2,19,25,26)(H,20,21,23)
InChIKeyBZHXCEPXQPNEBA-UHFFFAOYSA-N
XLogP0.92
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate (CID 166703223) is 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate is NS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCCN3CCOCC3)cs2)cc1.
What is the InChIKey of 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BZHXCEPXQPNEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S2/c19-30(25,26)14-4-2-13(3-5-14)16(23)21-18-20-15(12-29-18)17(24)28-9-1-6-22-7-10-27-11-8-22/h2-5,12H,1,6-11H2,(H2,19,25,26)(H,20,21,23).
What are the key properties of 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate?
3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166703223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).