3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

C29H25N3O2S — CID 58188271

About 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 58188271) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
• PubChem CID: 58188271
• Molecular Formula: C29H25N3O2S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
• SMILES: Cc1ccc(-c2cc(Oc3nc4ccccc4s3)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)cc1
• InChI: InChI=1S/C29H25N3O2S/c1-18-8-11-21(12-9-18)23-14-24(28(33)31-20(3)22-13-10-19(2)30-17-22)16-25(15-23)34-29-32-26-6-4-5-7-27(26)35-29/h4-17,20H,1-3H3,(H,31,33)/t20-/m1/s1
• InChIKey: JAIATRQSCXDYGN-HXUWFJFHSA-N
• XLogP: 7.26
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 58188271) is 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(-c2cc(Oc3nc4ccccc4s3)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)cc1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?

The InChIKey is JAIATRQSCXDYGN-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-18-8-11-21(12-9-18)23-14-24(28(33)31-20(3)22-13-10-19(2)30-17-22)16-25(15-23)34-29-32-26-6-4-5-7-27(26)35-29/h4-17,20H,1-3H3,(H,31,33)/t20-/m1/s1.

What are the key properties of 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?

3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 479.61 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yloxy)-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 58188271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).