8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C26H33N3O5S — CID 3548836

IUPAC8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC3(CCN(C(=O)c4cc(OC)ccc4OC)CC3)C2)cc(OC)c1
InChIInChI=1S/C26H33N3O5S/c1-31-19-5-6-23(34-4)22(16-19)24(30)28-10-7-26(8-11-28)9-12-29(17-26)25(35)27-18-13-20(32-2)15-21(14-18)33-3/h5-6,13-16H,7-12,17H2,1-4H3,(H,27,35)
InChIKeyLNLULVAUYOFRHF-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.05
Rot. Bonds6

About 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3548836) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound Name8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3548836
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC3(CCN(C(=O)c4cc(OC)ccc4OC)CC3)C2)cc(OC)c1
InChIInChI=1S/C26H33N3O5S/c1-31-19-5-6-23(34-4)22(16-19)24(30)28-10-7-26(8-11-28)9-12-29(17-26)25(35)27-18-13-20(32-2)15-21(14-18)33-3/h5-6,13-16H,7-12,17H2,1-4H3,(H,27,35)
InChIKeyLNLULVAUYOFRHF-UHFFFAOYSA-N
XLogP4.05
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)-[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3852997
N-(1-adamantyl)-8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3867914
(2,5-dimethoxyphenyl)-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 74227669
(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3721809
methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
CID 3672768
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3849379
(2-methoxy-5-methylphenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534319
2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3863313
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74227220
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
CID 3359814
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3548836) is 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is COc1cc(NC(=S)N2CCC3(CCN(C(=O)c4cc(OC)ccc4OC)CC3)C2)cc(OC)c1.
What is the InChIKey of 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is LNLULVAUYOFRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-31-19-5-6-23(34-4)22(16-19)24(30)28-10-7-26(8-11-28)9-12-29(17-26)25(35)27-18-13-20(32-2)15-21(14-18)33-3/h5-6,13-16H,7-12,17H2,1-4H3,(H,27,35).
What are the key properties of 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 499.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3548836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).