4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole

C20H21FN2O2S2 — CID 91248047

IUPAC4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole
SMILESO=S(=O)(c1nc2c(CCc3ccc(F)cc3)cccc2s1)C1CCNCC1
InChIInChI=1S/C20H21FN2O2S2/c21-16-8-5-14(6-9-16)4-7-15-2-1-3-18-19(15)23-20(26-18)27(24,25)17-10-12-22-13-11-17/h1-3,5-6,8-9,17,22H,4,7,10-13H2
InChIKeyVMPCZXQDTGTGNU-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.75
Rot. Bonds5

About 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole

4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole (PubChem CID 91248047) has the molecular formula C20H21FN2O2S2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole
PubChem CID91248047
Molecular FormulaC20H21FN2O2S2
Molecular Weight404.53 g/mol
Exact Mass404.10
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole
SMILESO=S(=O)(c1nc2c(CCc3ccc(F)cc3)cccc2s1)C1CCNCC1
InChIInChI=1S/C20H21FN2O2S2/c21-16-8-5-14(6-9-16)4-7-15-2-1-3-18-19(15)23-20(26-18)27(24,25)17-10-12-22-13-11-17/h1-3,5-6,8-9,17,22H,4,7,10-13H2
InChIKeyVMPCZXQDTGTGNU-UHFFFAOYSA-N
XLogP3.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole (CID 91248047) is 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole is O=S(=O)(c1nc2c(CCc3ccc(F)cc3)cccc2s1)C1CCNCC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole?
The InChIKey is VMPCZXQDTGTGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S2/c21-16-8-5-14(6-9-16)4-7-15-2-1-3-18-19(15)23-20(26-18)27(24,25)17-10-12-22-13-11-17/h1-3,5-6,8-9,17,22H,4,7,10-13H2.
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole?
4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole has a molecular weight of 404.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-2-piperidin-4-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 91248047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).