4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C28H31N3O2S — CID 43965774

About 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965774) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43965774
• Molecular Formula: C28H31N3O2S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.21
• IUPAC Name: 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C28H31N3O2S/c1-4-5-6-17-33-23-14-12-22(13-15-23)27(32)31(19-21-9-8-16-29-18-21)28-30-26-24(20(2)3)10-7-11-25(26)34-28/h7-16,18,20H,4-6,17,19H2,1-3H3
• InChIKey: ARQCGACKYMHVJH-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43965774) is 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCCCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is ARQCGACKYMHVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-4-5-6-17-33-23-14-12-22(13-15-23)27(32)31(19-21-9-8-16-29-18-21)28-30-26-24(20(2)3)10-7-11-25(26)34-28/h7-16,18,20H,4-6,17,19H2,1-3H3.

What are the key properties of 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 473.64 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pentoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).