N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C28H23F2N7O5S3 — CID 21358614

About N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358614) has the molecular formula C28H23F2N7O5S3 and a molecular weight of 671.73 g/mol. Its IUPAC name is N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 21358614
• Molecular Formula: C28H23F2N7O5S3
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.09
• IUPAC Name: N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCc5ccc(S(N)(=O)=O)cc5)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C28H23F2N7O5S3/c1-42-16-4-2-3-15(9-16)25(38)34-21-10-18(19(29)11-20(21)30)22-13-43-26(35-22)23-24(31)36-28(44-23)37-27(39)33-12-14-5-7-17(8-6-14)45(32,40)41/h2-11,13H,12,31H2,1H3,(H,34,38)(H2,32,40,41)(H2,33,36,37,39)
• InChIKey: NISWQNQIZBGLNM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 191.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The IUPAC name of N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358614) is N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The canonical SMILES for N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3csc(-c4sc(NC(=O)NCc5ccc(S(N)(=O)=O)cc5)nc4N)n3)c(F)cc2F)c1.

What is the InChIKey of N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The InChIKey is NISWQNQIZBGLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O5S3/c1-42-16-4-2-3-15(9-16)25(38)34-21-10-18(19(29)11-20(21)30)22-13-43-26(35-22)23-24(31)36-28(44-23)37-27(39)33-12-14-5-7-17(8-6-14)45(32,40)41/h2-11,13H,12,31H2,1H3,(H,34,38)(H2,32,40,41)(H2,33,36,37,39).

What are the key properties of N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 671.73 g/mol, XLogP of 5.02, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-amino-2-[(4-sulfamoylphenyl)methylcarbamoylamino]-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).