8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one

About 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one

8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 157441835) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name	8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one
PubChem CID	157441835
Molecular Formula	C24H31N3O5S2
Molecular Weight	505.66 g/mol
Exact Mass	505.17
IUPAC Name	8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one
SMILES	Cc1cc(C(=O)N2CCC(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)NC(=S)CC2=O
InChI	InChI=1S/C24H31N3O5S2/c1-16-13-18(23(30)26-8-3-19(28)4-9-26)14-17(2)20(16)5-12-34(31,32)27-10-6-24(7-11-27)21(29)15-22(33)25-24/h5,12-14,19,28H,3-4,6-11,15H2,1-2H3,(H,25,33)/b12-5+
InChIKey	WQKJFEMHSYQFDV-LFYBBSHMSA-N
XLogP	1.93
TPSA	107.02 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one (CID 157441835) is 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one is Cc1cc(C(=O)N2CCC(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)NC(=S)CC2=O.

What is the InChIKey of 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one?

The InChIKey is WQKJFEMHSYQFDV-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-16-13-18(23(30)26-8-3-19(28)4-9-26)14-17(2)20(16)5-12-34(31,32)27-10-6-24(7-11-27)21(29)15-22(33)25-24/h5,12-14,19,28H,3-4,6-11,15H2,1-2H3,(H,25,33)/b12-5+.

What are the key properties of 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one?

8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 505.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-sulfanylidene-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 157441835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).