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

C22H23FN4OS — CID 5234346

IUPAC(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(Cc2nsc(N3CCCN(C(=O)c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C22H23FN4OS/c1-16-7-9-17(10-8-16)15-20-24-22(29-25-20)27-12-4-11-26(13-14-27)21(28)18-5-2-3-6-19(18)23/h2-3,5-10H,4,11-15H2,1H3
InChIKeyUCJHIBMQMNHIPB-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.93
Rot. Bonds4

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

(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 5234346) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID5234346
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC Name(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(Cc2nsc(N3CCCN(C(=O)c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C22H23FN4OS/c1-16-7-9-17(10-8-16)15-20-24-22(29-25-20)27-12-4-11-26(13-14-27)21(28)18-5-2-3-6-19(18)23/h2-3,5-10H,4,11-15H2,1H3
InChIKeyUCJHIBMQMNHIPB-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 3951512
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
(3-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3896107
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
cyclohexyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3935705
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3891439
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
cyclobutyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5028110
cyclopentyl-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 5041952
(2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3884487
N-(4-bromophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 4590990

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 5234346) is (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is Cc1ccc(Cc2nsc(N3CCCN(C(=O)c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is UCJHIBMQMNHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-16-7-9-17(10-8-16)15-20-24-22(29-25-20)27-12-4-11-26(13-14-27)21(28)18-5-2-3-6-19(18)23/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 5234346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).