(2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

C20H18F2N4OS — CID 2809979

IUPAC(2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1F)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H18F2N4OS/c21-15-7-8-16(17(22)13-15)19(27)25-9-4-10-26(12-11-25)20-23-18(24-28-20)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
InChIKeyRQAWWLZYGVMNAZ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.84
Rot. Bonds3

About (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone

(2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 2809979) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID2809979
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name(2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1F)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H18F2N4OS/c21-15-7-8-16(17(22)13-15)19(27)25-9-4-10-26(12-11-25)20-23-18(24-28-20)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2
InChIKeyRQAWWLZYGVMNAZ-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone 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

(4-Fluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809978
3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
CID 70975295
2-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 972718
4-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 2241544
(3-Fluorophenyl)-[4-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 53148654
2-(2-Fluorophenyl)-1-(4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl)ethanone
CID 54580237
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
CID 3939912
[4-(3-Benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4029449
[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-hexylphenyl)methanone
CID 4320497
[4-[3-[(4-Methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4439460
1-[4-[3-[(4-Fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 4647316
4-fluoro-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 16453271

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 2809979) is (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1F)N1CCCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RQAWWLZYGVMNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c21-15-7-8-16(17(22)13-15)19(27)25-9-4-10-26(12-11-25)20-23-18(24-28-20)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2.
What are the key properties of (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
(2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 400.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 2809979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).