3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide

C25H26FN3O3S — CID 55917926

IUPAC3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)c3sc(NC(=O)c4cccc(F)c4)cc3C)CC2)cc1
InChIInChI=1S/C25H26FN3O3S/c1-17-15-22(27-24(30)18-5-3-6-19(26)16-18)33-23(17)25(31)29-12-4-11-28(13-14-29)20-7-9-21(32-2)10-8-20/h3,5-10,15-16H,4,11-14H2,1-2H3,(H,27,30)
InChIKeyVFWFDQXDOLWANP-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.81
Rot. Bonds5

About 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide

3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide (PubChem CID 55917926) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide
PubChem CID55917926
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)c3sc(NC(=O)c4cccc(F)c4)cc3C)CC2)cc1
InChIInChI=1S/C25H26FN3O3S/c1-17-15-22(27-24(30)18-5-3-6-19(26)16-18)33-23(17)25(31)29-12-4-11-28(13-14-29)20-7-9-21(32-2)10-8-20/h3,5-10,15-16H,4,11-14H2,1-2H3,(H,27,30)
InChIKeyVFWFDQXDOLWANP-UHFFFAOYSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-[5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55828192
3-fluoro-N-[5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 112834301
3-fluoro-N-[4-methyl-5-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 55870430
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide;hydrochloride
CID 119375637
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
3-fluoro-N-[4-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide;hydrochloride
CID 119545620
3-fluoro-N-[4-methyl-5-(3-methylpiperazine-1-carbonyl)thiophen-2-yl]benzamide
CID 119579397
4-[5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]morpholine-2-carboxylic acid
CID 119239290
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 120819291
3-fluoro-N-[4-methyl-5-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]benzamide
CID 138994070
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide (CID 55917926) is 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide is COc1ccc(N2CCCN(C(=O)c3sc(NC(=O)c4cccc(F)c4)cc3C)CC2)cc1.
What is the InChIKey of 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
The InChIKey is VFWFDQXDOLWANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-17-15-22(27-24(30)18-5-3-6-19(26)16-18)33-23(17)25(31)29-12-4-11-28(13-14-29)20-7-9-21(32-2)10-8-20/h3,5-10,15-16H,4,11-14H2,1-2H3,(H,27,30).
What are the key properties of 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide?
3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylthiophen-2-yl]benzamide is sourced from PubChem (CID 55917926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).