4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one

C13H19N3OS2 — CID 106382562

IUPAC4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2=NCC3(CCCCC3)CS2)cs1
InChIInChI=1S/C13H19N3OS2/c17-12-16-10(7-18-12)6-14-11-15-8-13(9-19-11)4-2-1-3-5-13/h7H,1-6,8-9H2,(H,14,15)(H,16,17)
InChIKeyOWLOIZPIJAZADL-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.58
Rot. Bonds2

About 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one

4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382562) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382562
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNC2=NCC3(CCCCC3)CS2)cs1
InChIInChI=1S/C13H19N3OS2/c17-12-16-10(7-18-12)6-14-11-15-8-13(9-19-11)4-2-1-3-5-13/h7H,1-6,8-9H2,(H,14,15)(H,16,17)
InChIKeyOWLOIZPIJAZADL-UHFFFAOYSA-N
XLogP2.58
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one (CID 106382562) is 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNC2=NCC3(CCCCC3)CS2)cs1.
What is the InChIKey of 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OWLOIZPIJAZADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c17-12-16-10(7-18-12)6-14-11-15-8-13(9-19-11)4-2-1-3-5-13/h7H,1-6,8-9H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 297.45 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).