2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid

C14H21N5O3S — CID 154909135

IUPAC2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
SMILESCN(C)C1=NC2(CCN(Cc3cncs3)CC2)C(=O)N1.O=CO
InChIInChI=1S/C13H19N5OS.CH2O2/c1-17(2)12-15-11(19)13(16-12)3-5-18(6-4-13)8-10-7-14-9-20-10;2-1-3/h7,9H,3-6,8H2,1-2H3,(H,15,16,19);1H,(H,2,3)
InChIKeySTROCAHBDJRLKV-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.23
Rot. Bonds2

About 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid

2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid (PubChem CID 154909135) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid.

Molecular Properties

Compound Name2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
PubChem CID154909135
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
SMILESCN(C)C1=NC2(CCN(Cc3cncs3)CC2)C(=O)N1.O=CO
InChIInChI=1S/C13H19N5OS.CH2O2/c1-17(2)12-15-11(19)13(16-12)3-5-18(6-4-13)8-10-7-14-9-20-10;2-1-3/h7,9H,3-6,8H2,1-2H3,(H,15,16,19);1H,(H,2,3)
InChIKeySTROCAHBDJRLKV-UHFFFAOYSA-N
XLogP0.23
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
The IUPAC name of 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid (CID 154909135) is 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid.
What is the SMILES notation for 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
The canonical SMILES for 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid is CN(C)C1=NC2(CCN(Cc3cncs3)CC2)C(=O)N1.O=CO.
What is the InChIKey of 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
The InChIKey is STROCAHBDJRLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS.CH2O2/c1-17(2)12-15-11(19)13(16-12)3-5-18(6-4-13)8-10-7-14-9-20-10;2-1-3/h7,9H,3-6,8H2,1-2H3,(H,15,16,19);1H,(H,2,3).
What are the key properties of 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid has a molecular weight of 339.42 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid is sourced from PubChem (CID 154909135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).