8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C23H33N3O3S — CID 3672245

IUPAC8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NCC2CCCO2)C3)cc1
InChIInChI=1S/C23H33N3O3S/c1-2-28-19-7-5-18(6-8-19)21(27)25-12-9-23(10-13-25)11-14-26(17-23)22(30)24-16-20-4-3-15-29-20/h5-8,20H,2-4,9-17H2,1H3,(H,24,30)
InChIKeyWOXKBMOPMMTOHS-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.07
Rot. Bonds5

About 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3672245) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound Name8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3672245
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NCC2CCCO2)C3)cc1
InChIInChI=1S/C23H33N3O3S/c1-2-28-19-7-5-18(6-8-19)21(27)25-12-9-23(10-13-25)11-14-26(17-23)22(30)24-16-20-4-3-15-29-20/h5-8,20H,2-4,9-17H2,1H3,(H,24,30)
InChIKeyWOXKBMOPMMTOHS-UHFFFAOYSA-N
XLogP3.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3860223
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3379503
N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3752492
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258668
2-[8-(4-butoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 4285143

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3672245) is 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is CCOc1ccc(C(=O)N2CCC3(CC2)CCN(C(=S)NCC2CCCO2)C3)cc1.
What is the InChIKey of 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is WOXKBMOPMMTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-2-28-19-7-5-18(6-8-19)21(27)25-12-9-23(10-13-25)11-14-26(17-23)22(30)24-16-20-4-3-15-29-20/h5-8,20H,2-4,9-17H2,1H3,(H,24,30).
What are the key properties of 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 431.60 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3672245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).