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

C16H20FN3S — CID 133456989

IUPAC2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
SMILESCC1CCCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H20FN3S/c1-12-3-2-9-20(10-8-12)16-19-18-15(21-16)11-13-4-6-14(17)7-5-13/h4-7,12H,2-3,8-11H2,1H3
InChIKeyZGXDKVNOEGSHMK-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.89
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole (PubChem CID 133456989) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
PubChem CID133456989
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC Name2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
SMILESCC1CCCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H20FN3S/c1-12-3-2-9-20(10-8-12)16-19-18-15(21-16)11-13-4-6-14(17)7-5-13/h4-7,12H,2-3,8-11H2,1H3
InChIKeyZGXDKVNOEGSHMK-UHFFFAOYSA-N
XLogP3.89
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457868
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-N-methylacetamide
CID 133456861
[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 133466002
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457826
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
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-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 133456578
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 133466082
2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole (CID 133456989) is 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole is CC1CCCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole?
The InChIKey is ZGXDKVNOEGSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-12-3-2-9-20(10-8-12)16-19-18-15(21-16)11-13-4-6-14(17)7-5-13/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole?
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole has a molecular weight of 305.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 133456989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).