5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25N3O4S3 — CID 5216356

IUPAC5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)o2)SC1=S
InChIInChI=1S/C22H25N3O4S3/c1-3-11-25-20(26)17(31-22(25)30)14-18-23-19(21(29-18)24-12-5-4-6-13-24)32(27,28)16-9-7-15(2)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyFROUPCSZBAAYII-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.42
Rot. Bonds6

About 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5216356) has the molecular formula C22H25N3O4S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5216356
Molecular FormulaC22H25N3O4S3
Molecular Weight491.66 g/mol
Exact Mass491.10
IUPAC Name5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)o2)SC1=S
InChIInChI=1S/C22H25N3O4S3/c1-3-11-25-20(26)17(31-22(25)30)14-18-23-19(21(29-18)24-12-5-4-6-13-24)32(27,28)16-9-7-15(2)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyFROUPCSZBAAYII-UHFFFAOYSA-N
XLogP4.42
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3783698
3-ethyl-5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753813
3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3514870
5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3539664
3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3731760
5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3809773
3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3611069
3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3784167
5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720865
5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3759559
5-(azepan-1-yl)-4-(4-ethylphenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18890366
6-(azepan-1-yl)-1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 5267124

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5216356) is 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)o2)SC1=S.
What is the InChIKey of 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FROUPCSZBAAYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S3/c1-3-11-25-20(26)17(31-22(25)30)14-18-23-19(21(29-18)24-12-5-4-6-13-24)32(27,28)16-9-7-15(2)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.66 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5216356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).