8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H22F3N5O2S — CID 146415251

IUPAC8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1ccc(C(F)(F)F)nc1)C2=O
InChIInChI=1S/C23H22F3N5O2S/c1-14(16-3-4-18-17(10-16)28-13-34-18)30-8-6-22(7-9-30)20(32)31(21(33)29-22)12-15-2-5-19(27-11-15)23(24,25)26/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,29,33)
InChIKeyOHZCZYGGFTYHQK-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.36
Rot. Bonds4

About 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146415251) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146415251
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1ccc(C(F)(F)F)nc1)C2=O
InChIInChI=1S/C23H22F3N5O2S/c1-14(16-3-4-18-17(10-16)28-13-34-18)30-8-6-22(7-9-30)20(32)31(21(33)29-22)12-15-2-5-19(27-11-15)23(24,25)26/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,29,33)
InChIKeyOHZCZYGGFTYHQK-UHFFFAOYSA-N
XLogP4.36
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146415251) is 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1ccc(C(F)(F)F)nc1)C2=O.
What is the InChIKey of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OHZCZYGGFTYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-14(16-3-4-18-17(10-16)28-13-34-18)30-8-6-22(7-9-30)20(32)31(21(33)29-22)12-15-2-5-19(27-11-15)23(24,25)26/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,29,33).
What are the key properties of 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 489.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146415251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).