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

C19H20BrN5OS — CID 132779348

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

4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132779348) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 132779348
• Molecular Formula: C19H20BrN5OS
• Molecular Weight: 446.37 g/mol
• Exact Mass: 445.06
• IUPAC Name: 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: Cn1ccc(CN2CCCC2c2csc(NC(=O)c3ccc(Br)cc3)n2)n1
• InChI: InChI=1S/C19H20BrN5OS/c1-24-10-8-15(23-24)11-25-9-2-3-17(25)16-12-27-19(21-16)22-18(26)13-4-6-14(20)7-5-13/h4-8,10,12,17H,2-3,9,11H2,1H3,(H,21,22,26)
• InChIKey: NCNSQVZZMZLERP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.37
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132779348) is 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is Cn1ccc(CN2CCCC2c2csc(NC(=O)c3ccc(Br)cc3)n2)n1.

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

The InChIKey is NCNSQVZZMZLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c1-24-10-8-15(23-24)11-25-9-2-3-17(25)16-12-27-19(21-16)22-18(26)13-4-6-14(20)7-5-13/h4-8,10,12,17H,2-3,9,11H2,1H3,(H,21,22,26).

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

4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 446.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132779348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).