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

C27H29N3O2S — CID 43987656

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

3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987656) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987656
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)c1
• InChI: InChI=1S/C27H29N3O2S/c1-4-5-16-32-22-12-8-10-20(17-22)26(31)30(18-21-11-6-7-15-28-21)27-29-25-23(19(2)3)13-9-14-24(25)33-27/h6-15,17,19H,4-5,16,18H2,1-3H3
• InChIKey: IUNHAXRWQIVHJS-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	6.84
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 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987656) is 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)c1.

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

The InChIKey is IUNHAXRWQIVHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-4-5-16-32-22-12-8-10-20(17-22)26(31)30(18-21-11-6-7-15-28-21)27-29-25-23(19(2)3)13-9-14-24(25)33-27/h6-15,17,19H,4-5,16,18H2,1-3H3.

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

3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 459.62 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).