methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

C23H32N4O5S — CID 74225280

IUPACmethyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1)NC(C)=O
InChIInChI=1S/C23H32N4O5S/c1-16(28)24-19(21(30)32-3)14-20(29)27-12-9-23(15-27)7-10-26(11-8-23)22(33)25-17-5-4-6-18(13-17)31-2/h4-6,13,19H,7-12,14-15H2,1-3H3,(H,24,28)(H,25,33)/t19-/m0/s1
InChIKeyZSHZHTWKQFMCMS-IBGZPJMESA-N
MW476.60 g/mol
LogP1.77
Rot. Bonds6

About methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (PubChem CID 74225280) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
PubChem CID74225280
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Namemethyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1)NC(C)=O
InChIInChI=1S/C23H32N4O5S/c1-16(28)24-19(21(30)32-3)14-20(29)27-12-9-23(15-27)7-10-26(11-8-23)22(33)25-17-5-4-6-18(13-17)31-2/h4-6,13,19H,7-12,14-15H2,1-3H3,(H,24,28)(H,25,33)/t19-/m0/s1
InChIKeyZSHZHTWKQFMCMS-IBGZPJMESA-N
XLogP1.77
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3852497
2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3863422
2-N-[3-(diethylamino)propyl]-8-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-2,8-dicarbothioamide
CID 3862265
methyl 2-acetamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
CID 3275546
2-(4-methoxy-5-nitrothiophene-3-carbonyl)-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3863313
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3548836
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
methane;N-(3-methoxyphenyl)acetamide
CID 161026095
(5S)-2-ethyl-N-(3-methoxyphenyl)-10-(2-methylpropanoyl)-3-oxo-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97385096

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate (CID 74225280) is methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is COC(=O)[C@H](CC(=O)N1CCC2(CCN(C(=S)Nc3cccc(OC)c3)CC2)C1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
The InChIKey is ZSHZHTWKQFMCMS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-16(28)24-19(21(30)32-3)14-20(29)27-12-9-23(15-27)7-10-26(11-8-23)22(33)25-17-5-4-6-18(13-17)31-2/h4-6,13,19H,7-12,14-15H2,1-3H3,(H,24,28)(H,25,33)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate?
methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate has a molecular weight of 476.60 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-[8-[(3-methoxyphenyl)carbamothioyl]-2,8-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate is sourced from PubChem (CID 74225280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).