5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole

C13H20N4O2S2 — CID 53151926

IUPAC5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1
InChIInChI=1S/C13H20N4O2S2/c1-3-11-15-17-12(10(2)14-13(17)20-11)21(18,19)16-8-6-4-5-7-9-16/h3-9H2,1-2H3
InChIKeyFFBCSQKAOYOHCS-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.23
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole

5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 53151926) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID53151926
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1
InChIInChI=1S/C13H20N4O2S2/c1-3-11-15-17-12(10(2)14-13(17)20-11)21(18,19)16-8-6-4-5-7-9-16/h3-9H2,1-2H3
InChIKeyFFBCSQKAOYOHCS-UHFFFAOYSA-N
XLogP2.23
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151866
5-(Azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 53152175
N-tert-butyl-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151765
N-(3-morpholin-4-ylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53151772
5-(Azepan-1-ylsulfonyl)-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
CID 53151786
1-({2,6-Dimethylimidazo[2,1-B][1,3,4]thiadiazol-5-YL}sulfonyl)-4-methylpiperidine
CID 53151791
2,6-Dimethyl-5-(1-pyrrolidinylsulfonyl)imidazo[2,1-B][1,3,4]thiadiazole
CID 53151795
1-Cyclohexyl-4-({2,6-dimethylimidazo[2,1-B][1,3,4]thiadiazol-5-YL}sulfonyl)piperazine
CID 53151797
N,N-diethyl-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151873
1-({2,6-Dimethylimidazo[2,1-B][1,3,4]thiadiazol-5-YL}sulfonyl)piperidine
CID 53151874
N-cyclohexyl-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151916
N-cyclopentyl-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonamide
CID 53151917

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 53151926) is 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole is CCc1nn2c(S(=O)(=O)N3CCCCCC3)c(C)nc2s1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is FFBCSQKAOYOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-3-11-15-17-12(10(2)14-13(17)20-11)21(18,19)16-8-6-4-5-7-9-16/h3-9H2,1-2H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 328.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-ethyl-6-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 53151926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).