1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone

C22H23ClN4O4S2 — CID 3848045

IUPAC1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2c(Cl)nc4sccn24)C3)cc1
InChIInChI=1S/C22H23ClN4O4S2/c1-15(28)16-2-4-17(5-3-16)19(29)25-9-6-22(7-10-25)8-11-26(14-22)33(30,31)20-18(23)24-21-27(20)12-13-32-21/h2-5,12-13H,6-11,14H2,1H3
InChIKeyQBQCDJOROFMGJA-UHFFFAOYSA-N
MW507.04 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone

1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone (PubChem CID 3848045) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone
PubChem CID3848045
Molecular FormulaC22H23ClN4O4S2
Molecular Weight507.04 g/mol
Exact Mass506.08
IUPAC Name1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2c(Cl)nc4sccn24)C3)cc1
InChIInChI=1S/C22H23ClN4O4S2/c1-15(28)16-2-4-17(5-3-16)19(29)25-9-6-22(7-10-25)8-11-26(14-22)33(30,31)20-18(23)24-21-27(20)12-13-32-21/h2-5,12-13H,6-11,14H2,1H3
InChIKeyQBQCDJOROFMGJA-UHFFFAOYSA-N
XLogP3.57
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone (CID 3848045) is 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2c(Cl)nc4sccn24)C3)cc1.
What is the InChIKey of 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone?
The InChIKey is QBQCDJOROFMGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-15(28)16-2-4-17(5-3-16)19(29)25-9-6-22(7-10-25)8-11-26(14-22)33(30,31)20-18(23)24-21-27(20)12-13-32-21/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone?
1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone has a molecular weight of 507.04 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]ethanone is sourced from PubChem (CID 3848045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).