[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone

C24H27N3O5S2 — CID 141447780

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone (PubChem CID 141447780) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone
• PubChem CID: 141447780
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone
• SMILES: CS(=O)(=O)c1ccc(OCC2(CO)CC2)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1
• InChI: InChI=1S/C24H27N3O5S2/c1-34(30,31)17-6-7-20(32-16-24(15-28)8-9-24)18(14-17)22(29)26-10-12-27(13-11-26)23-25-19-4-2-3-5-21(19)33-23/h2-7,14,28H,8-13,15-16H2,1H3
• InChIKey: JPVIRCJQALZAAZ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone?

The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone (CID 141447780) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone.

What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone?

The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone is CS(=O)(=O)c1ccc(OCC2(CO)CC2)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1.

What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone?

The InChIKey is JPVIRCJQALZAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-34(30,31)17-6-7-20(32-16-24(15-28)8-9-24)18(14-17)22(29)26-10-12-27(13-11-26)23-25-19-4-2-3-5-21(19)33-23/h2-7,14,28H,8-13,15-16H2,1H3.

What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone?

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone has a molecular weight of 501.63 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methylsulfonylphenyl]methanone is sourced from PubChem (CID 141447780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).