1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one

C21H30FN3O2S — CID 86895677

IUPAC1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O2S/c1-21(2,3)13-19(26)25-15-28-14-18(25)20(27)24-10-4-9-23(11-12-24)17-7-5-16(22)6-8-17/h5-8,18H,4,9-15H2,1-3H3
InChIKeyRPPAIJSXPQKKRQ-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.20
Rot. Bonds3

About 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one

1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 86895677) has the molecular formula C21H30FN3O2S and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
PubChem CID86895677
Molecular FormulaC21H30FN3O2S
Molecular Weight407.56 g/mol
Exact Mass407.20
IUPAC Name1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN3O2S/c1-21(2,3)13-19(26)25-15-28-14-18(25)20(27)24-10-4-9-23(11-12-24)17-7-5-16(22)6-8-17/h5-8,18H,4,9-15H2,1-3H3
InChIKeyRPPAIJSXPQKKRQ-UHFFFAOYSA-N
XLogP3.20
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one 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

3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
1-[4-(4-benzhydrylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 42749085
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
ethyl 2-[4-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]-2-oxoacetate
CID 146088892
1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354306
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione
CID 7318891
2-(3,4-difluorophenyl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 124512436
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one (CID 86895677) is 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CSCC1C(=O)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is RPPAIJSXPQKKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2S/c1-21(2,3)13-19(26)25-15-28-14-18(25)20(27)24-10-4-9-23(11-12-24)17-7-5-16(22)6-8-17/h5-8,18H,4,9-15H2,1-3H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 407.56 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 86895677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).