4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

C22H23ClFN3OS — CID 70809700

IUPAC4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCOc1cc(F)c(Cl)cc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H23ClFN3OS/c1-28-21-13-19(24)18(23)12-20(21)27-9-5-8-26(10-11-27)14-17-15-29-22(25-17)16-6-3-2-4-7-16/h2-4,6-7,12-13,15H,5,8-11,14H2,1H3
InChIKeyFZQOHGCCLURIEJ-UHFFFAOYSA-N
MW431.96 g/mol
LogP5.32
Rot. Bonds5

About 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 70809700) has the molecular formula C22H23ClFN3OS and a molecular weight of 431.96 g/mol. Its IUPAC name is 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID70809700
Molecular FormulaC22H23ClFN3OS
Molecular Weight431.96 g/mol
Exact Mass431.12
IUPAC Name4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCOc1cc(F)c(Cl)cc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H23ClFN3OS/c1-28-21-13-19(24)18(23)12-20(21)27-9-5-8-26(10-11-27)14-17-15-29-22(25-17)16-6-3-2-4-7-16/h2-4,6-7,12-13,15H,5,8-11,14H2,1H3
InChIKeyFZQOHGCCLURIEJ-UHFFFAOYSA-N
XLogP5.32
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 70809700) is 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is COc1cc(F)c(Cl)cc1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is FZQOHGCCLURIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3OS/c1-28-21-13-19(24)18(23)12-20(21)27-9-5-8-26(10-11-27)14-17-15-29-22(25-17)16-6-3-2-4-7-16/h2-4,6-7,12-13,15H,5,8-11,14H2,1H3.
What are the key properties of 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 431.96 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 70809700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).