(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide

C34H30N4O2S — CID 51038988

IUPAC(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C34H30N4O2S/c1-22-16-23(2)18-25(17-22)20-32(39)36-28(19-24-8-4-3-5-9-24)33(40)35-27-14-12-26(13-15-27)29-21-38-30-10-6-7-11-31(30)41-34(38)37-29/h3-18,21,28H,19-20H2,1-2H3,(H,35,40)(H,36,39)/t28-/m0/s1
InChIKeyIICYDPYXPYNZCH-NDEPHWFRSA-N
MW558.71 g/mol
LogP6.74
Rot. Bonds8

About (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide

(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide (PubChem CID 51038988) has the molecular formula C34H30N4O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
PubChem CID51038988
Molecular FormulaC34H30N4O2S
Molecular Weight558.71 g/mol
Exact Mass558.21
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C34H30N4O2S/c1-22-16-23(2)18-25(17-22)20-32(39)36-28(19-24-8-4-3-5-9-24)33(40)35-27-14-12-26(13-15-27)29-21-38-30-10-6-7-11-31(30)41-34(38)37-29/h3-18,21,28H,19-20H2,1-2H3,(H,35,40)(H,36,39)/t28-/m0/s1
InChIKeyIICYDPYXPYNZCH-NDEPHWFRSA-N
XLogP6.74
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide (CID 51038988) is (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide is Cc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
The InChIKey is IICYDPYXPYNZCH-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30N4O2S/c1-22-16-23(2)18-25(17-22)20-32(39)36-28(19-24-8-4-3-5-9-24)33(40)35-27-14-12-26(13-15-27)29-21-38-30-10-6-7-11-31(30)41-34(38)37-29/h3-18,21,28H,19-20H2,1-2H3,(H,35,40)(H,36,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide?
(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide has a molecular weight of 558.71 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 51038988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).