(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide

C25H24N2O2S — CID 9320052

IUPAC(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide
SMILESCC[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)Oc1ccccc1
InChIInChI=1S/C25H24N2O2S/c1-3-20(29-21-7-5-4-6-8-21)16-24(28)26-19-12-10-18(11-13-19)25-27-22-14-9-17(2)15-23(22)30-25/h4-15,20H,3,16H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyQTALWFDSXNJLSX-HXUWFJFHSA-N
MW416.55 g/mol
LogP6.46
Rot. Bonds7

About (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide

(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide (PubChem CID 9320052) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide.

Molecular Properties

Compound Name(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide
PubChem CID9320052
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide
SMILESCC[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)Oc1ccccc1
InChIInChI=1S/C25H24N2O2S/c1-3-20(29-21-7-5-4-6-8-21)16-24(28)26-19-12-10-18(11-13-19)25-27-22-14-9-17(2)15-23(22)30-25/h4-15,20H,3,16H2,1-2H3,(H,26,28)/t20-/m1/s1
InChIKeyQTALWFDSXNJLSX-HXUWFJFHSA-N
XLogP6.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxo-2-(propylamino)butanoic acid
CID 66491304
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-(3-methoxypropylamino)-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobutanoic acid
CID 66491308
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636197
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954337
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
CID 176776992
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide?
The IUPAC name of (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide (CID 9320052) is (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide.
What is the SMILES notation for (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide?
The canonical SMILES for (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide is CC[C@H](CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)Oc1ccccc1.
What is the InChIKey of (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide?
The InChIKey is QTALWFDSXNJLSX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-3-20(29-21-7-5-4-6-8-21)16-24(28)26-19-12-10-18(11-13-19)25-27-22-14-9-17(2)15-23(22)30-25/h4-15,20H,3,16H2,1-2H3,(H,26,28)/t20-/m1/s1.
What are the key properties of (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide?
(3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide has a molecular weight of 416.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenoxypentanamide is sourced from PubChem (CID 9320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).