1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one

C22H21ClN4O3S2 — CID 3596740

IUPAC1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(S(=O)(=O)c1c(Cl)nc3sccn13)C2
InChIInChI=1S/C22H21ClN4O3S2/c23-19-20(27-14-15-31-21(27)24-19)32(29,30)26-13-10-22(16-26)8-11-25(12-9-22)18(28)7-6-17-4-2-1-3-5-17/h1-5,14-15H,8-13,16H2
InChIKeyQTYGSYHIIWWZNX-UHFFFAOYSA-N
MW489.02 g/mol
LogP3.10
Rot. Bonds2

About 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one

1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one (PubChem CID 3596740) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
PubChem CID3596740
Molecular FormulaC22H21ClN4O3S2
Molecular Weight489.02 g/mol
Exact Mass488.07
IUPAC Name1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(S(=O)(=O)c1c(Cl)nc3sccn13)C2
InChIInChI=1S/C22H21ClN4O3S2/c23-19-20(27-14-15-31-21(27)24-19)32(29,30)26-13-10-22(16-26)8-11-25(12-9-22)18(28)7-6-17-4-2-1-3-5-17/h1-5,14-15H,8-13,16H2
InChIKeyQTYGSYHIIWWZNX-UHFFFAOYSA-N
XLogP3.10
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one (CID 3596740) is 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCC2(CC1)CCN(S(=O)(=O)c1c(Cl)nc3sccn13)C2.
What is the InChIKey of 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is QTYGSYHIIWWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c23-19-20(27-14-15-31-21(27)24-19)32(29,30)26-13-10-22(16-26)8-11-25(12-9-22)18(28)7-6-17-4-2-1-3-5-17/h1-5,14-15H,8-13,16H2.
What are the key properties of 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one?
1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 489.02 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 3596740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).