N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene

C44H38F4N8O5S3 — CID 145175880

About N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene

N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene (PubChem CID 145175880) has the molecular formula C44H38F4N8O5S3 and a molecular weight of 931.03 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene
• PubChem CID: 145175880
• Molecular Formula: C44H38F4N8O5S3
• Molecular Weight: 931.03 g/mol
• Exact Mass: 930.21
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene
• SMILES: CN(C(=O)CNC(=O)CN1c2ccccc2N(CC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)S1=O)c1ccc2scnc2c1.Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C37H32F2N8O5S3.C7H6F2/c1-44(25-7-9-32-27(15-25)41-20-53-32)36(50)17-40-34(48)18-46-30-5-3-4-6-31(30)47(55(46)52)19-35(49)43-29(13-22-11-23(38)14-24(39)12-22)37(51)45(2)26-8-10-33-28(16-26)42-21-54-33;1-5-2-6(8)4-7(9)3-5/h3-12,14-16,20-21,29H,13,17-19H2,1-2H3,(H,40,48)(H,43,49);2-4H,1H3
• InChIKey: DJYGFLLHUXZQNN-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.03
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene (CID 145175880) is N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene is CN(C(=O)CNC(=O)CN1c2ccccc2N(CC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)S1=O)c1ccc2scnc2c1.Cc1cc(F)cc(F)c1.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene?

The InChIKey is DJYGFLLHUXZQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N8O5S3.C7H6F2/c1-44(25-7-9-32-27(15-25)41-20-53-32)36(50)17-40-34(48)18-46-30-5-3-4-6-31(30)47(55(46)52)19-35(49)43-29(13-22-11-23(38)14-24(39)12-22)37(51)45(2)26-8-10-33-28(16-26)42-21-54-33;1-5-2-6(8)4-7(9)3-5/h3-12,14-16,20-21,29H,13,17-19H2,1-2H3,(H,40,48)(H,43,49);2-4H,1H3.

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene?

N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene has a molecular weight of 931.03 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-[[2-[1-[2-[[2-[1,3-benzothiazol-5-yl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-oxo-2λ4,1,3-benzothiadiazol-3-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-methylpropanamide;1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 145175880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).