4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole

C23H21FN4OS — CID 143091023

IUPAC4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole
SMILESFc1ccc(CN2CCN(c3ccnc(Oc4cccc5scnc45)c3)CC2)cc1
InChIInChI=1S/C23H21FN4OS/c24-18-6-4-17(5-7-18)15-27-10-12-28(13-11-27)19-8-9-25-22(14-19)29-20-2-1-3-21-23(20)26-16-30-21/h1-9,14,16H,10-13,15H2
InChIKeyATEGMXWVTPGKBF-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.94
Rot. Bonds5

About 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole

4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole (PubChem CID 143091023) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole.

Molecular Properties

Compound Name4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole
PubChem CID143091023
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole
SMILESFc1ccc(CN2CCN(c3ccnc(Oc4cccc5scnc45)c3)CC2)cc1
InChIInChI=1S/C23H21FN4OS/c24-18-6-4-17(5-7-18)15-27-10-12-28(13-11-27)19-8-9-25-22(14-19)29-20-2-1-3-21-23(20)26-16-30-21/h1-9,14,16H,10-13,15H2
InChIKeyATEGMXWVTPGKBF-UHFFFAOYSA-N
XLogP4.94
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(Piperidin-1-ylmethyl)phenoxy]-[1,3]thiazolo[5,4-c]pyridine
CID 57448310
2-(2-Phenoxypyridin-3-Yl)[1,3]thiazolo[5,4-C]pyridine
CID 121231473
2-[[4-[[3-(2-Methyl-4-pyridinyl)-2-pyridinyl]oxy]phenyl]methyl]-1,3-benzothiazole
CID 86766333
8-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 90666001
US11213525, Example 31
CID 142533284
2-[[3-Methyl-4-(2-methylpropoxy)-2-pyridinyl]methoxy]-1,3-benzothiazole
CID 11099519
8-[2-(4-Benzylpiperazin-1-yl)ethoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 44592038
2-(2-Phenoxyphenyl)-[1,3]thiazolo[5,4-c]pyridine
CID 155521144
4-(1,3-benzothiazol-2-ylmethyl)-7-[(4-pyridin-3-yloxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42360036
8-(1-Benzylpiperidin-4-yl)oxy-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 90665992
8-[[1-[(3-Fluorophenyl)methyl]piperidin-4-yl]methoxy]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 90666000
2-Pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole
CID 10433886

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole?
The IUPAC name of 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole (CID 143091023) is 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole.
What is the SMILES notation for 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole?
The canonical SMILES for 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole is Fc1ccc(CN2CCN(c3ccnc(Oc4cccc5scnc45)c3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole?
The InChIKey is ATEGMXWVTPGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c24-18-6-4-17(5-7-18)15-27-10-12-28(13-11-27)19-8-9-25-22(14-19)29-20-2-1-3-21-23(20)26-16-30-21/h1-9,14,16H,10-13,15H2.
What are the key properties of 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole?
4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole has a molecular weight of 420.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]oxy]-1,3-benzothiazole is sourced from PubChem (CID 143091023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).