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

C17H23FN4OS — CID 133369822

IUPAC5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
SMILESCOCCc1nsc(N2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H23FN4OS/c1-23-12-7-16-19-17(24-20-16)22-9-2-8-21(10-11-22)13-14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3
InChIKeyILVZVWKJAAQMAA-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.58
Rot. Bonds6

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

5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole (PubChem CID 133369822) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
PubChem CID133369822
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
SMILESCOCCc1nsc(N2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C17H23FN4OS/c1-23-12-7-16-19-17(24-20-16)22-9-2-8-21(10-11-22)13-14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3
InChIKeyILVZVWKJAAQMAA-UHFFFAOYSA-N
XLogP2.58
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133369826
5-(4-benzylpiperazin-1-yl)-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133352051
5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133358973
2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
CID 133466301
3-(2-methoxyethyl)-5-[4-(2-methylphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133372821
2-[4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]phenol
CID 133352118
1-[(2,4-difluorophenyl)methyl]-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one
CID 171328558
1-[(2,5-difluorophenyl)methyl]-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-2-one
CID 171324181
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
6-fluoro-3-[1-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]-1,2-benzoxazole
CID 163344342
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397
3-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 42776347

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole (CID 133369822) is 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole is COCCc1nsc(N2CCCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
The InChIKey is ILVZVWKJAAQMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-23-12-7-16-19-17(24-20-16)22-9-2-8-21(10-11-22)13-14-3-5-15(18)6-4-14/h3-6H,2,7-13H2,1H3.
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole?
5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole has a molecular weight of 350.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methoxyethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 133369822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).