3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H30N4O3S — CID 110084250

IUPAC3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3ccc(C)s3)CC1)C2=O
InChIInChI=1S/C21H30N4O3S/c1-3-10-23-13-8-21(9-14-23)19(27)25(20(28)22-21)16-6-11-24(12-7-16)18(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3,(H,22,28)
InChIKeyNQKQBVSCBGOYJW-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.46
Rot. Bonds4

About 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110084250) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110084250
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3ccc(C)s3)CC1)C2=O
InChIInChI=1S/C21H30N4O3S/c1-3-10-23-13-8-21(9-14-23)19(27)25(20(28)22-21)16-6-11-24(12-7-16)18(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3,(H,22,28)
InChIKeyNQKQBVSCBGOYJW-UHFFFAOYSA-N
XLogP2.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzoylpiperidin-4-yl)-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084226
3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084230
3-(1-butanoylpiperidin-4-yl)-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084133
3-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 127761312
3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084271
3-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084372
(4-ethylsulfonylpiperidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 99798313
8-benzyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084171
8-methyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084134
8-benzoyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620524
8-(2-hydroxyethyl)-3-piperidin-4-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82148600
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110084250) is 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3ccc(C)s3)CC1)C2=O.
What is the InChIKey of 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NQKQBVSCBGOYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-3-10-23-13-8-21(9-14-23)19(27)25(20(28)22-21)16-6-11-24(12-7-16)18(26)17-5-4-15(2)29-17/h4-5,16H,3,6-14H2,1-2H3,(H,22,28).
What are the key properties of 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 418.56 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110084250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).