4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C26H31N5O2S2 — CID 11511810

IUPAC4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCC2(CC1)NC(CCSC)C(=O)N2Cc1ccccc1C#N
InChIInChI=1S/C26H31N5O2S2/c1-33-23-10-6-5-9-21(23)28-25(34)30-14-12-26(13-15-30)29-22(11-16-35-2)24(32)31(26)18-20-8-4-3-7-19(20)17-27/h3-10,22,29H,11-16,18H2,1-2H3,(H,28,34)
InChIKeyUVGGRGYOVWFBDS-UHFFFAOYSA-N
MW509.70 g/mol
LogP3.81
Rot. Bonds7

About 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 11511810) has the molecular formula C26H31N5O2S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID11511810
Molecular FormulaC26H31N5O2S2
Molecular Weight509.70 g/mol
Exact Mass509.19
IUPAC Name4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCC2(CC1)NC(CCSC)C(=O)N2Cc1ccccc1C#N
InChIInChI=1S/C26H31N5O2S2/c1-33-23-10-6-5-9-21(23)28-25(34)30-14-12-26(13-15-30)29-22(11-16-35-2)24(32)31(26)18-20-8-4-3-7-19(20)17-27/h3-10,22,29H,11-16,18H2,1-2H3,(H,28,34)
InChIKeyUVGGRGYOVWFBDS-UHFFFAOYSA-N
XLogP3.81
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 11511810) is 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is COc1ccccc1NC(=S)N1CCC2(CC1)NC(CCSC)C(=O)N2Cc1ccccc1C#N.
What is the InChIKey of 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is UVGGRGYOVWFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S2/c1-33-23-10-6-5-9-21(23)28-25(34)30-14-12-26(13-15-30)29-22(11-16-35-2)24(32)31(26)18-20-8-4-3-7-19(20)17-27/h3-10,22,29H,11-16,18H2,1-2H3,(H,28,34).
What are the key properties of 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 509.70 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methyl]-N-(2-methoxyphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 11511810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).