[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C24H22ClN3O4S — CID 42570410

About [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 42570410) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
• PubChem CID: 42570410
• Molecular Formula: C24H22ClN3O4S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.10
• IUPAC Name: [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
• SMILES: Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C24H22ClN3O4S/c1-15-21(33-22(26-15)16-6-8-17(25)9-7-16)24(30)28-12-10-27(11-13-28)23(29)20-14-31-18-4-2-3-5-19(18)32-20/h2-9,20H,10-14H2,1H3/t20-/m0/s1
• InChIKey: SQNGZRCPTRWEMF-FQEVSTJZSA-N
• XLogP: 3.90
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

The IUPAC name of [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 42570410) is [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

What is the SMILES notation for [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

The canonical SMILES for [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.

What is the InChIKey of [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

The InChIKey is SQNGZRCPTRWEMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-15-21(33-22(26-15)16-6-8-17(25)9-7-16)24(30)28-12-10-27(11-13-28)23(29)20-14-31-18-4-2-3-5-19(18)32-20/h2-9,20H,10-14H2,1H3/t20-/m0/s1.

What are the key properties of [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?

[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 483.98 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 42570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).