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

C15H24N4O2S2 — CID 53152175

IUPAC5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nc2sc(C(C)C)nn2c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C15H24N4O2S2/c1-4-12-14(19-15(16-12)22-13(17-19)11(2)3)23(20,21)18-9-7-5-6-8-10-18/h11H,4-10H2,1-3H3
InChIKeyOTBSLNPSBUVPFR-UHFFFAOYSA-N
MW356.52 g/mol
LogP3.04
Rot. Bonds4

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

5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 53152175) has the molecular formula C15H24N4O2S2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID53152175
Molecular FormulaC15H24N4O2S2
Molecular Weight356.52 g/mol
Exact Mass356.13
IUPAC Name5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nc2sc(C(C)C)nn2c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C15H24N4O2S2/c1-4-12-14(19-15(16-12)22-13(17-19)11(2)3)23(20,21)18-9-7-5-6-8-10-18/h11H,4-10H2,1-3H3
InChIKeyOTBSLNPSBUVPFR-UHFFFAOYSA-N
XLogP3.04
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole (CID 53152175) is 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole is CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is OTBSLNPSBUVPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S2/c1-4-12-14(19-15(16-12)22-13(17-19)11(2)3)23(20,21)18-9-7-5-6-8-10-18/h11H,4-10H2,1-3H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 356.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-6-ethyl-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 53152175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).