2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C22H24FN3OS — CID 46205332

IUPAC2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccccc1N1CCCN(Cc2csc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H24FN3OS/c1-27-21-6-3-2-5-20(21)26-12-4-11-25(13-14-26)15-19-16-28-22(24-19)17-7-9-18(23)10-8-17/h2-3,5-10,16H,4,11-15H2,1H3
InChIKeySAXHTNPZBVSRIX-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.67
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 46205332) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID46205332
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCOc1ccccc1N1CCCN(Cc2csc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H24FN3OS/c1-27-21-6-3-2-5-20(21)26-12-4-11-25(13-14-26)15-19-16-28-22(24-19)17-7-9-18(23)10-8-17/h2-3,5-10,16H,4,11-15H2,1H3
InChIKeySAXHTNPZBVSRIX-UHFFFAOYSA-N
XLogP4.67
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 46205332) is 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is COc1ccccc1N1CCCN(Cc2csc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is SAXHTNPZBVSRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-27-21-6-3-2-5-20(21)26-12-4-11-25(13-14-26)15-19-16-28-22(24-19)17-7-9-18(23)10-8-17/h2-3,5-10,16H,4,11-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 397.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 46205332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).