2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

C22H21FN4OS — CID 9044900

IUPAC2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C22H21FN4OS/c23-17-7-5-16(6-8-17)19-13-24-21(28-19)14-26-9-11-27(12-10-26)15-22-25-18-3-1-2-4-20(18)29-22/h1-8,13H,9-12,14-15H2
InChIKeyKCZKXXSSDQKTOJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.41
Rot. Bonds5

About 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 9044900) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID9044900
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C22H21FN4OS/c23-17-7-5-16(6-8-17)19-13-24-21(28-19)14-26-9-11-27(12-10-26)15-22-25-18-3-1-2-4-20(18)29-22/h1-8,13H,9-12,14-15H2
InChIKeyKCZKXXSSDQKTOJ-UHFFFAOYSA-N
XLogP4.41
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole with MolForge

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Related Compounds

(2-Phenyl-1,3-benzoxazol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840610
2-[[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570528
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
2-([4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methyl)-1,3-benzothiazole
CID 9390285
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
5-(4-fluorophenyl)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)oxazole-2-carboxamide
CID 16950336
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156016534
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
3-(benzo[d]oxazol-2-yl)-3-(4-fluorophenyl)-N-(thiazol-2-ylmethyl) propanamide
CID 172432687
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 9206624
2-(1,3-Benzothiazol-2-yl)-5-phenyl-1,3-oxazole
CID 102452120

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 9044900) is 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2cnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is KCZKXXSSDQKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c23-17-7-5-16(6-8-17)19-13-24-21(28-19)14-26-9-11-27(12-10-26)15-22-25-18-3-1-2-4-20(18)29-22/h1-8,13H,9-12,14-15H2.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 408.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 9044900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).