3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide

C35H28F4N4O4S — CID 134344691

About 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 134344691) has the molecular formula C35H28F4N4O4S and a molecular weight of 676.69 g/mol. Its IUPAC name is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 134344691
• Molecular Formula: C35H28F4N4O4S
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.18
• IUPAC Name: 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: Cc1cc(C(=O)N[C@H](C=O)Cc2cc(F)cc(F)c2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)c1
• InChI: InChI=1S/C35H28F4N4O4S/c1-19-5-22(33(45)41-28(17-44)11-20-7-24(36)14-25(37)8-20)13-23(6-19)34(46)42-31(12-21-9-26(38)15-27(39)10-21)35(47)43(2)29-3-4-32-30(16-29)40-18-48-32/h3-10,13-18,28,31H,11-12H2,1-2H3,(H,41,45)(H,42,46)/t28-,31-/m0/s1
• InChIKey: PJNQJYYGAZWIHF-IZEXYCQBSA-N
• XLogP: 5.71
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide (CID 134344691) is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide is Cc1cc(C(=O)N[C@H](C=O)Cc2cc(F)cc(F)c2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc3scnc3c2)c1.

What is the InChIKey of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide?

The InChIKey is PJNQJYYGAZWIHF-IZEXYCQBSA-N. The full InChI is InChI=1S/C35H28F4N4O4S/c1-19-5-22(33(45)41-28(17-44)11-20-7-24(36)14-25(37)8-20)13-23(6-19)34(46)42-31(12-21-9-26(38)15-27(39)10-21)35(47)43(2)29-3-4-32-30(16-29)40-18-48-32/h3-10,13-18,28,31H,11-12H2,1-2H3,(H,41,45)(H,42,46)/t28-,31-/m0/s1.

What are the key properties of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide?

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 676.69 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 134344691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).