6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole

C19H21N3O2S2 — CID 167892269

IUPAC6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
SMILESO=S(=O)(c1ccc2ncsc2c1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S2/c23-26(24,17-6-7-18-19(14-17)25-15-20-18)22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2
InChIKeyINDXOZCAWTYZQZ-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.85
Rot. Bonds5

About 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole

6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole (PubChem CID 167892269) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
PubChem CID167892269
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole
SMILESO=S(=O)(c1ccc2ncsc2c1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C19H21N3O2S2/c23-26(24,17-6-7-18-19(14-17)25-15-20-18)22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2
InChIKeyINDXOZCAWTYZQZ-UHFFFAOYSA-N
XLogP2.85
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole?
The IUPAC name of 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole (CID 167892269) is 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole.
What is the SMILES notation for 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole?
The canonical SMILES for 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole is O=S(=O)(c1ccc2ncsc2c1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole?
The InChIKey is INDXOZCAWTYZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c23-26(24,17-6-7-18-19(14-17)25-15-20-18)22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2.
What are the key properties of 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole?
6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole has a molecular weight of 387.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenylethyl)piperazin-1-yl]sulfonyl-1,3-benzothiazole is sourced from PubChem (CID 167892269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).