methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate

C23H32N4O5S — CID 11719870

IUPACmethyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESCCOC(=O)NC(=S)N1CCC2(CC1)NC(C(C)C)C(=O)N2Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H32N4O5S/c1-5-32-22(30)24-21(33)26-12-10-23(11-13-26)25-18(15(2)3)19(28)27(23)14-16-6-8-17(9-7-16)20(29)31-4/h6-9,15,18,25H,5,10-14H2,1-4H3,(H,24,30,33)
InChIKeyGJHHTPMHELSLSZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.25
Rot. Bonds5

About methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate

methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate (PubChem CID 11719870) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
PubChem CID11719870
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Namemethyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESCCOC(=O)NC(=S)N1CCC2(CC1)NC(C(C)C)C(=O)N2Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H32N4O5S/c1-5-32-22(30)24-21(33)26-12-10-23(11-13-26)25-18(15(2)3)19(28)27(23)14-16-6-8-17(9-7-16)20(29)31-4/h6-9,15,18,25H,5,10-14H2,1-4H3,(H,24,30,33)
InChIKeyGJHHTPMHELSLSZ-UHFFFAOYSA-N
XLogP2.25
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[8-(cyclohexylcarbamoyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 11648474
4-benzyl-8-(2-chloropyridine-3-carbonyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 87293769
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124
4-benzyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;2-N,3,4,5,6-pentafluorobenzene-1,2-dicarboxamide
CID 87596442
(2R)-2-[(2S)-butan-2-yl]-4-ethyl-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146365
(2R)-4-[(2R)-butan-2-yl]-8-(4-chlorobenzoyl)-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93144745
methyl 4-[[3-oxo-8-(2-phenylacetyl)-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 67166092
(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146137
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
CID 71252299
(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146383

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate (CID 11719870) is methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate is CCOC(=O)NC(=S)N1CCC2(CC1)NC(C(C)C)C(=O)N2Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
The InChIKey is GJHHTPMHELSLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-5-32-22(30)24-21(33)26-12-10-23(11-13-26)25-18(15(2)3)19(28)27(23)14-16-6-8-17(9-7-16)20(29)31-4/h6-9,15,18,25H,5,10-14H2,1-4H3,(H,24,30,33).
What are the key properties of methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate?
methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate has a molecular weight of 476.60 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-(ethoxycarbonylcarbamothioyl)-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 11719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).