[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C30H28ClN5OS — CID 3805941

About [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 3805941) has the molecular formula C30H28ClN5OS and a molecular weight of 542.11 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
• PubChem CID: 3805941
• Molecular Formula: C30H28ClN5OS
• Molecular Weight: 542.11 g/mol
• Exact Mass: 541.17
• IUPAC Name: [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
• SMILES: Cc1ccc(-c2sc(C3CCN(C(=O)c4cnc5cc(C)nn5c4C)CC3)nc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H28ClN5OS/c1-18-4-6-22(7-5-18)28-27(21-8-10-24(31)11-9-21)33-29(38-28)23-12-14-35(15-13-23)30(37)25-17-32-26-16-19(2)34-36(26)20(25)3/h4-11,16-17,23H,12-15H2,1-3H3
• InChIKey: JETRHFADQMKDFY-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.11
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?

The IUPAC name of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 3805941) is [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

What is the SMILES notation for [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?

The canonical SMILES for [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1ccc(-c2sc(C3CCN(C(=O)c4cnc5cc(C)nn5c4C)CC3)nc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?

The InChIKey is JETRHFADQMKDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5OS/c1-18-4-6-22(7-5-18)28-27(21-8-10-24(31)11-9-21)33-29(38-28)23-12-14-35(15-13-23)30(37)25-17-32-26-16-19(2)34-36(26)20(25)3/h4-11,16-17,23H,12-15H2,1-3H3.

What are the key properties of [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?

[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 542.11 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 3805941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).