3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide

C31H25BrN4O3S — CID 162351439

IUPAC3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1)c1ccc2scnc2c1
InChIInChI=1S/C31H25BrN4O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
InChIKeyDYOXEFYFPROGDI-MHZLTWQESA-N
MW613.54 g/mol
LogP6.32
Rot. Bonds8

About 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide (PubChem CID 162351439) has the molecular formula C31H25BrN4O3S and a molecular weight of 613.54 g/mol. Its IUPAC name is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide
PubChem CID162351439
Molecular FormulaC31H25BrN4O3S
Molecular Weight613.54 g/mol
Exact Mass612.08
IUPAC Name3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1)c1ccc2scnc2c1
InChIInChI=1S/C31H25BrN4O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
InChIKeyDYOXEFYFPROGDI-MHZLTWQESA-N
XLogP6.32
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide (CID 162351439) is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2ccc(Br)cc2)c1)c1ccc2scnc2c1.
What is the InChIKey of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide?
The InChIKey is DYOXEFYFPROGDI-MHZLTWQESA-N. The full InChI is InChI=1S/C31H25BrN4O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1.
What are the key properties of 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide?
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide has a molecular weight of 613.54 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(4-bromophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 162351439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).