3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C13H15F3N4O2S — CID 136535642

IUPAC3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(c3ncc(C(F)(F)F)s3)C2)C1=O
InChIInChI=1S/C13H15F3N4O2S/c1-7(2)20-9(21)12(18-10(20)22)3-4-19(6-12)11-17-5-8(23-11)13(14,15)16/h5,7H,3-4,6H2,1-2H3,(H,18,22)
InChIKeyHCNODNNAUNVLGP-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.07
Rot. Bonds2

About 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 136535642) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID136535642
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(c3ncc(C(F)(F)F)s3)C2)C1=O
InChIInChI=1S/C13H15F3N4O2S/c1-7(2)20-9(21)12(18-10(20)22)3-4-19(6-12)11-17-5-8(23-11)13(14,15)16/h5,7H,3-4,6H2,1-2H3,(H,18,22)
InChIKeyHCNODNNAUNVLGP-UHFFFAOYSA-N
XLogP2.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.07
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-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 136535642) is 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)NC2(CCN(c3ncc(C(F)(F)F)s3)C2)C1=O.
What is the InChIKey of 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is HCNODNNAUNVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-7(2)20-9(21)12(18-10(20)22)3-4-19(6-12)11-17-5-8(23-11)13(14,15)16/h5,7H,3-4,6H2,1-2H3,(H,18,22).
What are the key properties of 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 348.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 136535642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).