[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone

C22H19ClN4O3S3 — CID 22628244

About [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone

[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone (PubChem CID 22628244) has the molecular formula C22H19ClN4O3S3 and a molecular weight of 519.07 g/mol. Its IUPAC name is [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
• PubChem CID: 22628244
• Molecular Formula: C22H19ClN4O3S3
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.03
• IUPAC Name: [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1nc(-c2ccncc2)sc1C(=O)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1
• InChI: InChI=1S/C22H19ClN4O3S3/c1-14-20(32-21(25-14)15-4-6-24-7-5-15)22(28)26-8-10-27(11-9-26)33(29,30)19-13-16-12-17(23)2-3-18(16)31-19/h2-7,12-13H,8-11H2,1H3
• InChIKey: VMNMWBSWGODQPS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone?

The IUPAC name of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone (CID 22628244) is [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone?

The canonical SMILES for [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccncc2)sc1C(=O)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1.

What is the InChIKey of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone?

The InChIKey is VMNMWBSWGODQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S3/c1-14-20(32-21(25-14)15-4-6-24-7-5-15)22(28)26-8-10-27(11-9-26)33(29,30)19-13-16-12-17(23)2-3-18(16)31-19/h2-7,12-13H,8-11H2,1H3.

What are the key properties of [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone?

[4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 519.07 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 22628244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).