4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

C21H21BrN4OS — CID 132767500

About 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132767500) has the molecular formula C21H21BrN4OS and a molecular weight of 457.40 g/mol. Its IUPAC name is 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 132767500
• Molecular Formula: C21H21BrN4OS
• Molecular Weight: 457.40 g/mol
• Exact Mass: 456.06
• IUPAC Name: 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1ccc(CN2CCCC2c2csc(NC(=O)c3ccc(Br)cc3)n2)cn1
• InChI: InChI=1S/C21H21BrN4OS/c1-14-4-5-15(11-23-14)12-26-10-2-3-19(26)18-13-28-21(24-18)25-20(27)16-6-8-17(22)9-7-16/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,25,27)
• InChIKey: SANSIWOMXBWXRX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132767500) is 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is Cc1ccc(CN2CCCC2c2csc(NC(=O)c3ccc(Br)cc3)n2)cn1.

What is the InChIKey of 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is SANSIWOMXBWXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4OS/c1-14-4-5-15(11-23-14)12-26-10-2-3-19(26)18-13-28-21(24-18)25-20(27)16-6-8-17(22)9-7-16/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,25,27).

What are the key properties of 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 457.40 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132767500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).