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

C22H24FN3OS — CID 70809761

IUPAC4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCOc1cc(F)ccc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H24FN3OS/c1-27-21-14-18(23)8-9-20(21)26-11-5-10-25(12-13-26)15-19-16-28-22(24-19)17-6-3-2-4-7-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3
InChIKeyXTMFNNYTHKNOAF-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.67
Rot. Bonds5

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

4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 70809761) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID70809761
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCOc1cc(F)ccc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H24FN3OS/c1-27-21-14-18(23)8-9-20(21)26-11-5-10-25(12-13-26)15-19-16-28-22(24-19)17-6-3-2-4-7-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3
InChIKeyXTMFNNYTHKNOAF-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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Related Compounds

4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
4-[4-[[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]benzamide
CID 86959514
4-[[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809646
4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809759
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
4-[[4-(2-ethylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809613
4-[[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-piperidin-1-yl-1,3-thiazole
CID 70809648
3-methyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]aniline
CID 58107329
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 43216810
2-(2-methoxyphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30086333
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 70809761) is 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is COc1cc(F)ccc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is XTMFNNYTHKNOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-27-21-14-18(23)8-9-20(21)26-11-5-10-25(12-13-26)15-19-16-28-22(24-19)17-6-3-2-4-7-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3.
What are the key properties of 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-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 4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 70809761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).