2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C12H15F3N6S2 — CID 133492053

IUPAC2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C12H15F3N6S2/c1-2-8-16-10(23-19-8)20-4-3-5-21(7-6-20)11-18-17-9(22-11)12(13,14)15/h2-7H2,1H3
InChIKeyMFPBIWYRSJQOLD-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.69
Rot. Bonds3

About 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 133492053) has the molecular formula C12H15F3N6S2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID133492053
Molecular FormulaC12H15F3N6S2
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCCc1nsc(N2CCCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C12H15F3N6S2/c1-2-8-16-10(23-19-8)20-4-3-5-21(7-6-20)11-18-17-9(22-11)12(13,14)15/h2-7H2,1H3
InChIKeyMFPBIWYRSJQOLD-UHFFFAOYSA-N
XLogP2.69
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 91828963
5-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133334786
2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]butan-2-ol
CID 119044196
3-ethyl-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 133333050
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
2-[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole;hydrochloride
CID 120857702
3-ethyl-5-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334832
3-ethyl-5-(4-propylpiperazin-1-yl)-1,2,4-thiadiazole
CID 90141837
2-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 128577001
3-ethyl-5-piperazin-1-yl-1,2,4-thiadiazole
CID 53403990

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 133492053) is 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CCc1nsc(N2CCCN(c3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is MFPBIWYRSJQOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6S2/c1-2-8-16-10(23-19-8)20-4-3-5-21(7-6-20)11-18-17-9(22-11)12(13,14)15/h2-7H2,1H3.
What are the key properties of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 364.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 133492053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).