N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide

C21H30N4O4S — CID 3379503

IUPACN-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2)c1ccco1
InChIInChI=1S/C21H30N4O4S/c26-18(14-22-19(27)17-4-2-12-29-17)24-8-5-21(6-9-24)7-10-25(15-21)20(30)23-13-16-3-1-11-28-16/h2,4,12,16H,1,3,5-11,13-15H2,(H,22,27)(H,23,30)
InChIKeyHLMUTWXTTAEGSF-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.38
Rot. Bonds5

About N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide

N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide (PubChem CID 3379503) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
PubChem CID3379503
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2)c1ccco1
InChIInChI=1S/C21H30N4O4S/c26-18(14-22-19(27)17-4-2-12-29-17)24-8-5-21(6-9-24)7-10-25(15-21)20(30)23-13-16-3-1-11-28-16/h2,4,12,16H,1,3,5-11,13-15H2,(H,22,27)(H,23,30)
InChIKeyHLMUTWXTTAEGSF-UHFFFAOYSA-N
XLogP1.38
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(cyclohexylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
CID 3800347
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3860223
N-[2-oxo-2-[2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 74225192
8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3672245
N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3752492
1-[2-(furan-2-carbonylamino)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63134020
N-[2-[2-[2-(4-chlorophenyl)propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
CID 4665105
N-[2-oxo-2-[2-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3366695
N-[2-[2-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
CID 74224465
(3R)-1-(furan-2-carbonyl)-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 34750702
1-[2-(furan-2-carbonylamino)acetyl]piperidine-3-carboxylic acid
CID 43171014
N-[2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
CID 3741573

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide (CID 3379503) is N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide is O=C(NCC(=O)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2)c1ccco1.
What is the InChIKey of N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide?
The InChIKey is HLMUTWXTTAEGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c26-18(14-22-19(27)17-4-2-12-29-17)24-8-5-21(6-9-24)7-10-25(15-21)20(30)23-13-16-3-1-11-28-16/h2,4,12,16H,1,3,5-11,13-15H2,(H,22,27)(H,23,30).
What are the key properties of N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide?
N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 3379503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).