[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone

C17H18FN3O2S — CID 134076373

IUPAC[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(CN2CC3CN(C(=O)c4cscn4)CC32)cc1F
InChIInChI=1S/C17H18FN3O2S/c1-23-16-3-2-11(4-13(16)18)5-20-6-12-7-21(8-15(12)20)17(22)14-9-24-10-19-14/h2-4,9-10,12,15H,5-8H2,1H3
InChIKeyHVXIIJDEFIDRML-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.25
Rot. Bonds4

About [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone

[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 134076373) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID134076373
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(CN2CC3CN(C(=O)c4cscn4)CC32)cc1F
InChIInChI=1S/C17H18FN3O2S/c1-23-16-3-2-11(4-13(16)18)5-20-6-12-7-21(8-15(12)20)17(22)14-9-24-10-19-14/h2-4,9-10,12,15H,5-8H2,1H3
InChIKeyHVXIIJDEFIDRML-UHFFFAOYSA-N
XLogP2.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134077489
(3-fluoro-4-methoxyphenyl)-(1,3-thiazol-4-yl)methanone
CID 78923588
(3,4-dimethoxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 103533846
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646197
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119834189
[3-[(3-fluoro-4-methoxyphenyl)methoxy]azetidin-1-yl]-(2-methoxyphenyl)methanone
CID 53089696
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389

Frequently Asked Questions

What is the IUPAC name of [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone (CID 134076373) is [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone is COc1ccc(CN2CC3CN(C(=O)c4cscn4)CC32)cc1F.
What is the InChIKey of [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is HVXIIJDEFIDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-23-16-3-2-11(4-13(16)18)5-20-6-12-7-21(8-15(12)20)17(22)14-9-24-10-19-14/h2-4,9-10,12,15H,5-8H2,1H3.
What are the key properties of [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone?
[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 134076373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).