2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

C19H28N4O3S — CID 72873071

IUPAC2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)CCN1C(=O)N(CC(=O)NCc2cccs2)C(=O)C12CCNCC2
InChIInChI=1S/C19H28N4O3S/c1-14(2)5-10-23-18(26)22(17(25)19(23)6-8-20-9-7-19)13-16(24)21-12-15-4-3-11-27-15/h3-4,11,14,20H,5-10,12-13H2,1-2H3,(H,21,24)
InChIKeySXOXNWPMDQDQIU-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.80
Rot. Bonds7

About 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 72873071) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID72873071
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)CCN1C(=O)N(CC(=O)NCc2cccs2)C(=O)C12CCNCC2
InChIInChI=1S/C19H28N4O3S/c1-14(2)5-10-23-18(26)22(17(25)19(23)6-8-20-9-7-19)13-16(24)21-12-15-4-3-11-27-15/h3-4,11,14,20H,5-10,12-13H2,1-2H3,(H,21,24)
InChIKeySXOXNWPMDQDQIU-UHFFFAOYSA-N
XLogP1.80
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(thiophen-2-ylmethyl)-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626377
2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51138794
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
4-(methoxymethyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 120617087
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2691233
2-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 124756257
2-[(4R)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2703115
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
N-ethyl-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]acetamide
CID 8888780
2-[(4S)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7264635

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 72873071) is 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide is CC(C)CCN1C(=O)N(CC(=O)NCc2cccs2)C(=O)C12CCNCC2.
What is the InChIKey of 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SXOXNWPMDQDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-14(2)5-10-23-18(26)22(17(25)19(23)6-8-20-9-7-19)13-16(24)21-12-15-4-3-11-27-15/h3-4,11,14,20H,5-10,12-13H2,1-2H3,(H,21,24).
What are the key properties of 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 392.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 72873071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).