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

C16H20FN3O2S2 — CID 135092286

IUPAC4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1CCCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C16H20FN3O2S2/c1-24(21,22)20-8-2-7-19(9-10-20)11-16-18-15(12-23-16)13-3-5-14(17)6-4-13/h3-6,12H,2,7-11H2,1H3
InChIKeyBDWSCYXOJAGHQT-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.42
Rot. Bonds4

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

4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 135092286) has the molecular formula C16H20FN3O2S2 and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
PubChem CID135092286
Molecular FormulaC16H20FN3O2S2
Molecular Weight369.49 g/mol
Exact Mass369.10
IUPAC Name4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1CCCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C16H20FN3O2S2/c1-24(21,22)20-8-2-7-19(9-10-20)11-16-18-15(12-23-16)13-3-5-14(17)6-4-13/h3-6,12H,2,7-11H2,1H3
InChIKeyBDWSCYXOJAGHQT-UHFFFAOYSA-N
XLogP2.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 25191881
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 30463531
4-(4-fluorophenyl)-2-[[4-(2-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 30463558
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463638
4-(furan-2-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 30463781
2-[[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 30463699
4-(chloromethyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 62994658
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780540
N-(4-fluorophenyl)-4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30463998
2-(4-fluorophenyl)-1-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 71780187
1-[4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 60603912
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463718

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (CID 135092286) is 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is CS(=O)(=O)N1CCCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is BDWSCYXOJAGHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S2/c1-24(21,22)20-8-2-7-19(9-10-20)11-16-18-15(12-23-16)13-3-5-14(17)6-4-13/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 369.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 135092286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).