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

C20H19FN4OS — CID 2809978

IUPAC(4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H19FN4OS/c21-17-9-7-16(8-10-17)19(26)24-11-4-12-25(14-13-24)20-22-18(23-27-20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2
InChIKeyCWPSTLMYCFZOCS-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.70
Rot. Bonds3

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

(4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 2809978) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID2809978
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name(4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H19FN4OS/c21-17-9-7-16(8-10-17)19(26)24-11-4-12-25(14-13-24)20-22-18(23-27-20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2
InChIKeyCWPSTLMYCFZOCS-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]benzamide
CID 70975227
3-[5-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-1,2,4-thiadiazol-3-yl]-N,N-dimethylbenzamide
CID 70975295
(2,4-Difluorophenyl)[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 2809979
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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone (CID 2809978) is (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CWPSTLMYCFZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-17-9-7-16(8-10-17)19(26)24-11-4-12-25(14-13-24)20-22-18(23-27-20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-14H2.
What are the key properties of (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 2809978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).