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

C31H25FN4O3S — CID 162351445

IUPAC3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2cccc(F)c2)c1)c1ccc2scnc2c1
InChIInChI=1S/C31H25FN4O3S/c1-36(25-13-14-28-26(18-25)33-19-40-28)31(39)27(15-20-7-3-2-4-8-20)35-30(38)22-10-5-9-21(16-22)29(37)34-24-12-6-11-23(32)17-24/h2-14,16-19,27H,15H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
InChIKeyZDKBVCBBFFKKBR-MHZLTWQESA-N
MW552.63 g/mol
LogP5.69
Rot. Bonds8

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

3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(3-fluorophenyl)benzene-1,3-dicarboxamide (PubChem CID 162351445) has the molecular formula C31H25FN4O3S and a molecular weight of 552.63 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-(3-fluorophenyl)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-(3-fluorophenyl)benzene-1,3-dicarboxamide
PubChem CID162351445
Molecular FormulaC31H25FN4O3S
Molecular Weight552.63 g/mol
Exact Mass552.16
IUPAC Name3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2cccc(F)c2)c1)c1ccc2scnc2c1
InChIInChI=1S/C31H25FN4O3S/c1-36(25-13-14-28-26(18-25)33-19-40-28)31(39)27(15-20-7-3-2-4-8-20)35-30(38)22-10-5-9-21(16-22)29(37)34-24-12-6-11-23(32)17-24/h2-14,16-19,27H,15H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
InChIKeyZDKBVCBBFFKKBR-MHZLTWQESA-N
XLogP5.69
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.69
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-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)benzene-1,3-dicarboxamide (CID 162351445) is 3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)benzene-1,3-dicarboxamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2cccc(F)c2)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-(3-fluorophenyl)benzene-1,3-dicarboxamide?
The InChIKey is ZDKBVCBBFFKKBR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H25FN4O3S/c1-36(25-13-14-28-26(18-25)33-19-40-28)31(39)27(15-20-7-3-2-4-8-20)35-30(38)22-10-5-9-21(16-22)29(37)34-24-12-6-11-23(32)17-24/h2-14,16-19,27H,15H2,1H3,(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-(3-fluorophenyl)benzene-1,3-dicarboxamide?
3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-N-(3-fluorophenyl)benzene-1,3-dicarboxamide has a molecular weight of 552.63 g/mol, XLogP of 5.69, 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-(3-fluorophenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 162351445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).