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

C29H25N3OS — CID 43965761

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

4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965761) has the molecular formula C29H25N3OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43965761
• Molecular Formula: C29H25N3OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc12
• InChI: InChI=1S/C29H25N3OS/c1-20(2)25-11-6-12-26-27(25)31-29(34-26)32(19-21-8-7-17-30-18-21)28(33)24-15-13-23(14-16-24)22-9-4-3-5-10-22/h3-18,20H,19H2,1-2H3
• InChIKey: ODGQIEZFAYVTTM-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43965761) is 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CC(C)c1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.

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

The InChIKey is ODGQIEZFAYVTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3OS/c1-20(2)25-11-6-12-26-27(25)31-29(34-26)32(19-21-8-7-17-30-18-21)28(33)24-15-13-23(14-16-24)22-9-4-3-5-10-22/h3-18,20H,19H2,1-2H3.

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

4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 463.61 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).