2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

C22H26N4O5S2 — CID 3863313

IUPAC2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC3(CCN(C(=O)c4csc([N+](=O)[O-])c4OC)C3)CC2)c1
InChIInChI=1S/C22H26N4O5S2/c1-30-16-5-3-4-15(12-16)23-21(32)24-9-6-22(7-10-24)8-11-25(14-22)19(27)17-13-33-20(26(28)29)18(17)31-2/h3-5,12-13H,6-11,14H2,1-2H3,(H,23,32)
InChIKeyILNCWHOAHMXBAX-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.00
Rot. Bonds5

About 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3863313) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
PubChem CID3863313
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC3(CCN(C(=O)c4csc([N+](=O)[O-])c4OC)C3)CC2)c1
InChIInChI=1S/C22H26N4O5S2/c1-30-16-5-3-4-15(12-16)23-21(32)24-9-6-22(7-10-24)8-11-25(14-22)19(27)17-13-33-20(26(28)29)18(17)31-2/h3-5,12-13H,6-11,14H2,1-2H3,(H,23,32)
InChIKeyILNCWHOAHMXBAX-UHFFFAOYSA-N
XLogP4.00
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3721809
2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3863422
methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
CID 74225280
8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3548836
methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3852497
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide
CID 3862265
methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
CID 3672768
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
1-[2-(3-methoxyanilino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257609
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (CID 3863313) is 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is COc1cccc(NC(=S)N2CCC3(CCN(C(=O)c4csc([N+](=O)[O-])c4OC)C3)CC2)c1.
What is the InChIKey of 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is ILNCWHOAHMXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-30-16-5-3-4-15(12-16)23-21(32)24-9-6-22(7-10-24)8-11-25(14-22)19(27)17-13-33-20(26(28)29)18(17)31-2/h3-5,12-13H,6-11,14H2,1-2H3,(H,23,32).
What are the key properties of 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 490.61 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3863313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).