2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C21H23FN4S — CID 133466273

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCCN(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C21H23FN4S/c22-19-9-7-17(8-10-19)15-20-23-24-21(27-20)26-12-4-11-25(13-14-26)16-18-5-2-1-3-6-18/h1-3,5-10H,4,11-16H2
InChIKeyVHUKUPIYKFLOGZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.98
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 133466273) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID133466273
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCCN(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C21H23FN4S/c22-19-9-7-17(8-10-19)15-20-23-24-21(27-20)26-12-4-11-25(13-14-26)16-18-5-2-1-3-6-18/h1-3,5-10H,4,11-16H2
InChIKeyVHUKUPIYKFLOGZ-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
CID 133466301
2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104
4-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 133456030
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133456768
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 133466082
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133465792
1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 133466492
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133456080

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 133466273) is 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is Fc1ccc(Cc2nnc(N3CCCN(Cc4ccccc4)CC3)s2)cc1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is VHUKUPIYKFLOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c22-19-9-7-17(8-10-19)15-20-23-24-21(27-20)26-12-4-11-25(13-14-26)16-18-5-2-1-3-6-18/h1-3,5-10H,4,11-16H2.
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 382.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 133466273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).