4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one

C23H26N4O3S — CID 5167455

IUPAC4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)CS1
InChIInChI=1S/C23H26N4O3S/c28-20(17-5-1-2-6-19(17)25-10-3-4-11-25)26-12-7-23(8-13-26)9-14-27(16-23)21(29)18-15-31-22(30)24-18/h1-6,10-11,18H,7-9,12-16H2,(H,24,30)
InChIKeyVVCRESTUHMKZIW-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.76
Rot. Bonds3

About 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one

4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 5167455) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one
PubChem CID5167455
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one
SMILESO=C1NC(C(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)CS1
InChIInChI=1S/C23H26N4O3S/c28-20(17-5-1-2-6-19(17)25-10-3-4-11-25)26-12-7-23(8-13-26)9-14-27(16-23)21(29)18-15-31-22(30)24-18/h1-6,10-11,18H,7-9,12-16H2,(H,24,30)
InChIKeyVVCRESTUHMKZIW-UHFFFAOYSA-N
XLogP2.76
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(2-azaspiro[4.4]nonane-2-carbonyl)-1,3-thiazolidin-2-one
CID 99775088
methyl (1S,6R)-6-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74226866
1-[2-(2-pyrrol-1-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97407738
N-(2-methoxyphenyl)-2-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74224172
N-(9H-fluoren-9-yl)-8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 4994522
(4S)-3-[2-oxo-2-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 74227623
3-methylsulfanyl-6-[3-oxo-3-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]-4H-1,2,4-triazin-5-one
CID 135485177
but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3605670
(4R)-4-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one
CID 74226589
N-[2-oxo-2-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]thiophene-2-carboxamide
CID 5005684
methyl 2-acetamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
CID 3275546
1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710319

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one (CID 5167455) is 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one is O=C1NC(C(=O)N2CCC3(CCN(C(=O)c4ccccc4-n4cccc4)CC3)C2)CS1.
What is the InChIKey of 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one?
The InChIKey is VVCRESTUHMKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-20(17-5-1-2-6-19(17)25-10-3-4-11-25)26-12-7-23(8-13-26)9-14-27(16-23)21(29)18-15-31-22(30)24-18/h1-6,10-11,18H,7-9,12-16H2,(H,24,30).
What are the key properties of 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one?
4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 438.55 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 5167455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).