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

C14H17FN4S — CID 3935860

IUPAC5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(N3CCCNCC3)n2)cc1
InChIInChI=1S/C14H17FN4S/c15-12-4-2-11(3-5-12)10-13-17-14(20-18-13)19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2
InChIKeyHMTQETFFRCPENW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.07
Rot. Bonds3

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

5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 3935860) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID3935860
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(N3CCCNCC3)n2)cc1
InChIInChI=1S/C14H17FN4S/c15-12-4-2-11(3-5-12)10-13-17-14(20-18-13)19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2
InChIKeyHMTQETFFRCPENW-UHFFFAOYSA-N
XLogP2.07
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 3935860) is 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is Fc1ccc(Cc2nsc(N3CCCNCC3)n2)cc1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is HMTQETFFRCPENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c15-12-4-2-11(3-5-12)10-13-17-14(20-18-13)19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2.
What are the key properties of 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 292.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3935860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).