8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C24H34N4O4S — CID 67166110

IUPAC8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCSCCC1NC2(CCN(C(=O)C3CCCCC3)CC2)N(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C24H34N4O4S/c1-33-16-11-20-23(30)27(17-19-9-5-6-10-21(19)28(31)32)24(25-20)12-14-26(15-13-24)22(29)18-7-3-2-4-8-18/h5-6,9-10,18,20,25H,2-4,7-8,11-17H2,1H3
InChIKeyKQLFTNKHJIVOTE-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.55
Rot. Bonds7

About 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one

8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67166110) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67166110
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCSCCC1NC2(CCN(C(=O)C3CCCCC3)CC2)N(Cc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C24H34N4O4S/c1-33-16-11-20-23(30)27(17-19-9-5-6-10-21(19)28(31)32)24(25-20)12-14-26(15-13-24)22(29)18-7-3-2-4-8-18/h5-6,9-10,18,20,25H,2-4,7-8,11-17H2,1H3
InChIKeyKQLFTNKHJIVOTE-UHFFFAOYSA-N
XLogP3.55
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166544
4-[(2-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-8-(2-phenoxypyridine-3-carbonyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166615
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 7344095
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
CID 166514311
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146093
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 67166110) is 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CSCCC1NC2(CCN(C(=O)C3CCCCC3)CC2)N(Cc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is KQLFTNKHJIVOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-33-16-11-20-23(30)27(17-19-9-5-6-10-21(19)28(31)32)24(25-20)12-14-26(15-13-24)22(29)18-7-3-2-4-8-18/h5-6,9-10,18,20,25H,2-4,7-8,11-17H2,1H3.
What are the key properties of 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 474.63 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67166110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).