2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide

C21H29N3O4S — CID 8522017

IUPAC2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(CNC(=O)C(C)(C)C)s1)C2=O
InChIInChI=1S/C21H29N3O4S/c1-13-7-9-21(10-8-13)18(27)24(19(28)23-21)12-15(25)16-6-5-14(29-16)11-22-17(26)20(2,3)4/h5-6,13H,7-12H2,1-4H3,(H,22,26)(H,23,28)
InChIKeyVJHDGXRNIPYSPW-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.09
Rot. Bonds5

About 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide

2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide (PubChem CID 8522017) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide
PubChem CID8522017
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(CNC(=O)C(C)(C)C)s1)C2=O
InChIInChI=1S/C21H29N3O4S/c1-13-7-9-21(10-8-13)18(27)24(19(28)23-21)12-15(25)16-6-5-14(29-16)11-22-17(26)20(2,3)4/h5-6,13H,7-12H2,1-4H3,(H,22,26)(H,23,28)
InChIKeyVJHDGXRNIPYSPW-UHFFFAOYSA-N
XLogP3.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide (CID 8522017) is 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide is CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc(CNC(=O)C(C)(C)C)s1)C2=O.
What is the InChIKey of 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide?
The InChIKey is VJHDGXRNIPYSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-13-7-9-21(10-8-13)18(27)24(19(28)23-21)12-15(25)16-6-5-14(29-16)11-22-17(26)20(2,3)4/h5-6,13H,7-12H2,1-4H3,(H,22,26)(H,23,28).
What are the key properties of 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide?
2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide has a molecular weight of 419.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[5-[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]thiophen-2-yl]methyl]propanamide is sourced from PubChem (CID 8522017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).