N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide

C33H42ClN3O2S — CID 142987878

About N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide

N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide (PubChem CID 142987878) has the molecular formula C33H42ClN3O2S and a molecular weight of 580.24 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide
• PubChem CID: 142987878
• Molecular Formula: C33H42ClN3O2S
• Molecular Weight: 580.24 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide
• SMILES: CC#Sc1ccc(CN2CCC3(CCN(CCC(NC(=O)C4CCCCC4)c4ccccc4Cl)CC3)C2=O)cc1
• InChI: InChI=1S/C33H42ClN3O2S/c1-2-40-27-14-12-25(13-15-27)24-37-23-19-33(32(37)39)17-21-36(22-18-33)20-16-30(28-10-6-7-11-29(28)34)35-31(38)26-8-4-3-5-9-26/h6-7,10-15,26,30H,3-5,8-9,16-24H2,1H3,(H,35,38)
• InChIKey: JGPZZADIBBRFMN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.24
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide (CID 142987878) is N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide is CC#Sc1ccc(CN2CCC3(CCN(CCC(NC(=O)C4CCCCC4)c4ccccc4Cl)CC3)C2=O)cc1.

What is the InChIKey of N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide?

The InChIKey is JGPZZADIBBRFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O2S/c1-2-40-27-14-12-25(13-15-27)24-37-23-19-33(32(37)39)17-21-36(22-18-33)20-16-30(28-10-6-7-11-29(28)34)35-31(38)26-8-4-3-5-9-26/h6-7,10-15,26,30H,3-5,8-9,16-24H2,1H3,(H,35,38).

What are the key properties of N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide?

N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide has a molecular weight of 580.24 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-3-[2-[[4-(ethylidyne-λ4-sulfanyl)phenyl]methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propyl]cyclohexanecarboxamide is sourced from PubChem (CID 142987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).