5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole

C13H16N4S — CID 2737169

IUPAC5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole
SMILESc1ccc(-c2nsc(N3CCCNCC3)n2)cc1
InChIInChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
InChIKeyIENGAZSTLAONAR-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.00
Rot. Bonds2

About 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole

5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole (PubChem CID 2737169) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole
PubChem CID2737169
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole
SMILESc1ccc(-c2nsc(N3CCCNCC3)n2)cc1
InChIInChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
InChIKeyIENGAZSTLAONAR-UHFFFAOYSA-N
XLogP2.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Phenyl-(1,2,4)thiadiazol-5-yl)-piperazine
CID 2777760
N,N-dimethyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 2725972
5-(Dimethylamino)-2-methyl-3-phenyl-1,2,4-thiadiazol-2-ium
CID 701091
N1-(tert-butyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 2809272
1-(1-Methylpiperidin-4-yl)-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 48749990
5-(1,4-Diazepan-4-ium-1-yl)-3-phenyl-1,2,4-thiadiazole
CID 25272481
5-(1,4-Diazepan-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3935860
N-ethyl-3-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
CID 65269146
N-Ethyl-3-phenyl-1,2,4-thiadiazol-5-amine
CID 12725098
2-Benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509136
5-(4-Benzylpiperazin-1-yl)-3-propan-2-yl-1,2,4-thiadiazole
CID 72112191
5-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-methyl-1,2,4-thiadiazole
CID 76327054

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole?
The IUPAC name of 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole (CID 2737169) is 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole is c1ccc(-c2nsc(N3CCCNCC3)n2)cc1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole?
The InChIKey is IENGAZSTLAONAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2.
What are the key properties of 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole?
5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole has a molecular weight of 260.37 g/mol, XLogP of 2.00, 2 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-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 2737169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).