3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane

C32H35FN6OS — CID 157242262

IUPAC3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
SMILESO=C1N(CCn2cc(C3CC3)nn2)CN(c2ccc(F)cc2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2.S
InChIInChI=1S/C32H33FN6O.H2S/c33-25-9-11-26(12-10-25)39-21-37(17-18-38-20-28(34-35-38)22-7-8-22)31(40)32(39)13-15-36(16-14-32)29-19-24-5-1-3-23-4-2-6-27(29)30(23)24;/h1-6,9-12,20,22,29H,7-8,13-19,21H2;1H2/t29-;/m0./s1
InChIKeyAVIQYGMAYVEEPT-JMAPEOGHSA-N
MW570.74 g/mol
LogP5.00
Rot. Bonds6

About 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane

3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane (PubChem CID 157242262) has the molecular formula C32H35FN6OS and a molecular weight of 570.74 g/mol. Its IUPAC name is 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane.

Molecular Properties

Compound Name3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
PubChem CID157242262
Molecular FormulaC32H35FN6OS
Molecular Weight570.74 g/mol
Exact Mass570.26
IUPAC Name3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
SMILESO=C1N(CCn2cc(C3CC3)nn2)CN(c2ccc(F)cc2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2.S
InChIInChI=1S/C32H33FN6O.H2S/c33-25-9-11-26(12-10-25)39-21-37(17-18-38-20-28(34-35-38)22-7-8-22)31(40)32(39)13-15-36(16-14-32)29-19-24-5-1-3-23-4-2-6-27(29)30(23)24;/h1-6,9-12,20,22,29H,7-8,13-19,21H2;1H2/t29-;/m0./s1
InChIKeyAVIQYGMAYVEEPT-JMAPEOGHSA-N
XLogP5.00
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane with MolForge

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Related Compounds

3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 59819918
8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 68721528
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[3-[4-(3-fluorophenyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 59819925
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
CID 158817908
3-(3-aminopropyl)-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490647
3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490652
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 87640410
3-[(3S)-4-amino-3-hydroxybutyl]-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 23542115
8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 91027092
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-3H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 71050919
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(1-phenylethylideneamino)propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 142872107
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[(2S)-2-hydroxy-3-[3-(hydroxymethyl)piperidin-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 67013852

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?
The IUPAC name of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane (CID 157242262) is 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane.
What is the SMILES notation for 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?
The canonical SMILES for 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane is O=C1N(CCn2cc(C3CC3)nn2)CN(c2ccc(F)cc2)C12CCN([C@H]1Cc3cccc4cccc1c34)CC2.S.
What is the InChIKey of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?
The InChIKey is AVIQYGMAYVEEPT-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H33FN6O.H2S/c33-25-9-11-26(12-10-25)39-21-37(17-18-38-20-28(34-35-38)22-7-8-22)31(40)32(39)13-15-36(16-14-32)29-19-24-5-1-3-23-4-2-6-27(29)30(23)24;/h1-6,9-12,20,22,29H,7-8,13-19,21H2;1H2/t29-;/m0./s1.
What are the key properties of 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane?
3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane has a molecular weight of 570.74 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclopropyltriazol-1-yl)ethyl]-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one;sulfane is sourced from PubChem (CID 157242262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).