2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C25H23ClN4O2S2 — CID 2744870

About 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2744870) has the molecular formula C25H23ClN4O2S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 2744870
• Molecular Formula: C25H23ClN4O2S2
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.10
• IUPAC Name: 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CSc2nccc(-c3csc(COc4ccccc4Cl)n3)n2)cc1
• InChI: InChI=1S/C25H23ClN4O2S2/c1-16(2)17-7-9-18(10-8-17)28-23(31)15-34-25-27-12-11-20(30-25)21-14-33-24(29-21)13-32-22-6-4-3-5-19(22)26/h3-12,14,16H,13,15H2,1-2H3,(H,28,31)
• InChIKey: FAICNNMEVHYSOP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 2744870) is 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nccc(-c3csc(COc4ccccc4Cl)n3)n2)cc1.

What is the InChIKey of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is FAICNNMEVHYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S2/c1-16(2)17-7-9-18(10-8-17)28-23(31)15-34-25-27-12-11-20(30-25)21-14-33-24(29-21)13-32-22-6-4-3-5-19(22)26/h3-12,14,16H,13,15H2,1-2H3,(H,28,31).

What are the key properties of 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 511.07 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2-chlorophenoxy)methyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2744870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).