3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C15H21ClN4O2S — CID 9243622

IUPAC3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(Cl)s1)C2=O
InChIInChI=1S/C15H21ClN4O2S/c1-18-7-5-15(6-8-18)13(21)20(14(22)17-15)10-19(2)9-11-3-4-12(16)23-11/h3-4H,5-10H2,1-2H3,(H,17,22)
InChIKeyCLHQQTWVAJSEDI-UHFFFAOYSA-N
MW356.88 g/mol
LogP1.81
Rot. Bonds4

About 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 9243622) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID9243622
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Name3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(Cl)s1)C2=O
InChIInChI=1S/C15H21ClN4O2S/c1-18-7-5-15(6-8-18)13(21)20(14(22)17-15)10-19(2)9-11-3-4-12(16)23-11/h3-4H,5-10H2,1-2H3,(H,17,22)
InChIKeyCLHQQTWVAJSEDI-UHFFFAOYSA-N
XLogP1.81
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 9243622) is 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1CCC2(CC1)NC(=O)N(CN(C)Cc1ccc(Cl)s1)C2=O.
What is the InChIKey of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CLHQQTWVAJSEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S/c1-18-7-5-15(6-8-18)13(21)20(14(22)17-15)10-19(2)9-11-3-4-12(16)23-11/h3-4H,5-10H2,1-2H3,(H,17,22).
What are the key properties of 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 356.88 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9243622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).