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

C20H28N4O4S — CID 67166544

IUPAC2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(=O)N1CCC2(CC1)NC(CCSC)C(=O)N2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O4S/c1-3-18(25)22-11-9-20(10-12-22)21-16(8-13-29-2)19(26)23(20)14-15-6-4-5-7-17(15)24(27)28/h4-7,16,21H,3,8-14H2,1-2H3
InChIKeyOVQWBNYCGHSYFB-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.38
Rot. Bonds7

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

2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67166544) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67166544
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(=O)N1CCC2(CC1)NC(CCSC)C(=O)N2Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O4S/c1-3-18(25)22-11-9-20(10-12-22)21-16(8-13-29-2)19(26)23(20)14-15-6-4-5-7-17(15)24(27)28/h4-7,16,21H,3,8-14H2,1-2H3
InChIKeyOVQWBNYCGHSYFB-UHFFFAOYSA-N
XLogP2.38
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.38
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

8-(cyclohexanecarbonyl)-2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166110
ethyl 2-[2-(2-methylsulfanylethyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-8-yl]-2-oxoacetate
CID 67166133
3-methylsulfanyl-1-[(2-nitrophenyl)methyl]pyrrolidin-2-one
CID 166514311
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
6-hydroxy-3,4,4-trimethyl-1-[(2-nitrophenyl)methyl]piperidin-2-one
CID 67229575
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 99247163

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 67166544) is 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one is CCC(=O)N1CCC2(CC1)NC(CCSC)C(=O)N2Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is OVQWBNYCGHSYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-18(25)22-11-9-20(10-12-22)21-16(8-13-29-2)19(26)23(20)14-15-6-4-5-7-17(15)24(27)28/h4-7,16,21H,3,8-14H2,1-2H3.
What are the key properties of 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 420.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-4-[(2-nitrophenyl)methyl]-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67166544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).