4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide

C20H22N4O6S2 — CID 16823137

IUPAC4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C20H22N4O6S2/c21-17(25)14-3-5-15(6-4-14)22-18(26)19(27)23-9-7-20(8-10-23)24(11-12-30-20)32(28,29)16-2-1-13-31-16/h1-6,13H,7-12H2,(H2,21,25)(H,22,26)
InChIKeyUMLGJOBJPIYKBV-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.83
Rot. Bonds4

About 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide

4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide (PubChem CID 16823137) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide
PubChem CID16823137
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C20H22N4O6S2/c21-17(25)14-3-5-15(6-4-14)22-18(26)19(27)23-9-7-20(8-10-23)24(11-12-30-20)32(28,29)16-2-1-13-31-16/h1-6,13H,7-12H2,(H2,21,25)(H,22,26)
InChIKeyUMLGJOBJPIYKBV-UHFFFAOYSA-N
XLogP0.83
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)ethanone
CID 7384380
(3-chlorophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 22584257
(4-ethoxyphenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 18577926
(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 18577928
8-(4-methoxyphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830285
(3S)-N-(4-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9076312
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
2-methyl-4-thiophen-2-ylsulfonylmorpholine-2-carboxamide
CID 127247675
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
CID 44902452
8-(4-methoxy-3-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830286
N-(4-acetamidophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 45001311
N-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 3497946

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide (CID 16823137) is 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide?
The InChIKey is UMLGJOBJPIYKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c21-17(25)14-3-5-15(6-4-14)22-18(26)19(27)23-9-7-20(8-10-23)24(11-12-30-20)32(28,29)16-2-1-13-31-16/h1-6,13H,7-12H2,(H2,21,25)(H,22,26).
What are the key properties of 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide?
4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide has a molecular weight of 478.55 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide is sourced from PubChem (CID 16823137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).