8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H31N3O2S — CID 18170818

IUPAC8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCCC1c1cccs1)C2=O
InChIInChI=1S/C21H31N3O2S/c1-20(2,3)15-8-10-21(11-9-15)18(25)24(19(26)22-21)14-23-12-4-6-16(23)17-7-5-13-27-17/h5,7,13,15-16H,4,6,8-12,14H2,1-3H3,(H,22,26)
InChIKeyIHAFWLAGLKKFKQ-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.37
Rot. Bonds3

About 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 18170818) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID18170818
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCCC1c1cccs1)C2=O
InChIInChI=1S/C21H31N3O2S/c1-20(2,3)15-8-10-21(11-9-15)18(25)24(19(26)22-21)14-23-12-4-6-16(23)17-7-5-13-27-17/h5,7,13,15-16H,4,6,8-12,14H2,1-3H3,(H,22,26)
InChIKeyIHAFWLAGLKKFKQ-UHFFFAOYSA-N
XLogP4.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 35429886
(5S)-5-methyl-5-naphthalen-2-yl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925361
(5S)-5-(3-chlorophenyl)-5-ethyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925365
(5R)-5-(3-methoxyphenyl)-5-methyl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 11925371
(5S)-5-(6-methoxynaphthalen-2-yl)-5-methyl-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4-dione
CID 124721502
1-propyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18093199
1-(2-methylpropyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 18170819
1-(4-methylphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244879
3-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9324578
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 11923842
(3R)-1-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 26012258
1-[(3-methylpyrrolidin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine;hydrochloride
CID 120897555

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 18170818) is 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCCC1c1cccs1)C2=O.
What is the InChIKey of 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is IHAFWLAGLKKFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-20(2,3)15-8-10-21(11-9-15)18(25)24(19(26)22-21)14-23-12-4-6-16(23)17-7-5-13-27-17/h5,7,13,15-16H,4,6,8-12,14H2,1-3H3,(H,22,26).
What are the key properties of 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 389.57 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 18170818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).