2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

C25H30ClN3O2S — CID 3863422

IUPAC2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC3(CCN(C(=O)C(C)c4ccc(Cl)cc4)C3)CC2)c1
InChIInChI=1S/C25H30ClN3O2S/c1-18(19-6-8-20(26)9-7-19)23(30)29-15-12-25(17-29)10-13-28(14-11-25)24(32)27-21-4-3-5-22(16-21)31-2/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32)
InChIKeyZHYJWCLGYOLKCX-UHFFFAOYSA-N
MW472.05 g/mol
LogP5.16
Rot. Bonds4

About 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3863422) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
PubChem CID3863422
Molecular FormulaC25H30ClN3O2S
Molecular Weight472.05 g/mol
Exact Mass471.17
IUPAC Name2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC3(CCN(C(=O)C(C)c4ccc(Cl)cc4)C3)CC2)c1
InChIInChI=1S/C25H30ClN3O2S/c1-18(19-6-8-20(26)9-7-19)23(30)29-15-12-25(17-29)10-13-28(14-11-25)24(32)27-21-4-3-5-22(16-21)31-2/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32)
InChIKeyZHYJWCLGYOLKCX-UHFFFAOYSA-N
XLogP5.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (CID 3863422) is 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is COc1cccc(NC(=S)N2CCC3(CCN(C(=O)C(C)c4ccc(Cl)cc4)C3)CC2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is ZHYJWCLGYOLKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-18(19-6-8-20(26)9-7-19)23(30)29-15-12-25(17-29)10-13-28(14-11-25)24(32)27-21-4-3-5-22(16-21)31-2/h3-9,16,18H,10-15,17H2,1-2H3,(H,27,32).
What are the key properties of 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 472.05 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propanoyl]-N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3863422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).