4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C24H23FN4OS — CID 38137483

IUPAC4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C24H23FN4OS/c25-21-4-1-3-20(13-21)24-27-22(17-31-24)14-23(30)29-10-2-9-28(11-12-29)16-19-7-5-18(15-26)6-8-19/h1,3-8,13,17H,2,9-12,14,16H2
InChIKeyZTSJYJMXUCBYON-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.10
Rot. Bonds5

About 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 38137483) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID38137483
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC Name4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)CC2)cc1
InChIInChI=1S/C24H23FN4OS/c25-21-4-1-3-20(13-21)24-27-22(17-31-24)14-23(30)29-10-2-9-28(11-12-29)16-19-7-5-18(15-26)6-8-19/h1,3-8,13,17H,2,9-12,14,16H2
InChIKeyZTSJYJMXUCBYON-UHFFFAOYSA-N
XLogP4.10
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
N-[4-[2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 31342747
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 112817620
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937
N-(2,3-dimethylphenyl)-2-[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 26810920
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120656620
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 38137483) is 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)Cc3csc(-c4cccc(F)c4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is ZTSJYJMXUCBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4OS/c25-21-4-1-3-20(13-21)24-27-22(17-31-24)14-23(30)29-10-2-9-28(11-12-29)16-19-7-5-18(15-26)6-8-19/h1,3-8,13,17H,2,9-12,14,16H2.
What are the key properties of 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 434.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 38137483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).