2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C29H31N5O4S2 — CID 4700605

IUPAC2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCC1CCCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCOCC4)c3)S2)C1
InChIInChI=1S/C29H31N5O4S2/c1-21-7-6-12-32(19-21)29-30-28(35)26(39-29)18-23-20-34(24-9-3-2-4-10-24)31-27(23)22-8-5-11-25(17-22)40(36,37)33-13-15-38-16-14-33/h2-5,8-11,17-18,20-21H,6-7,12-16,19H2,1H3
InChIKeyMSAZPIHYDCJUQY-UHFFFAOYSA-N
MW577.73 g/mol
LogP4.26
Rot. Bonds5

About 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one

2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4700605) has the molecular formula C29H31N5O4S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID4700605
Molecular FormulaC29H31N5O4S2
Molecular Weight577.73 g/mol
Exact Mass577.18
IUPAC Name2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESCC1CCCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCOCC4)c3)S2)C1
InChIInChI=1S/C29H31N5O4S2/c1-21-7-6-12-32(19-21)29-30-28(35)26(39-29)18-23-20-34(24-9-3-2-4-10-24)31-27(23)22-8-5-11-25(17-22)40(36,37)33-13-15-38-16-14-33/h2-5,8-11,17-18,20-21H,6-7,12-16,19H2,1H3
InChIKeyMSAZPIHYDCJUQY-UHFFFAOYSA-N
XLogP4.26
TPSA97.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 18806677
5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 4700790
(5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 18806587
5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4701102
acetic acid;N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 45126882
acetic acid;tris(N,N-dimethyl-3-[4-[(Z)-[2-(3-methylpiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide)
CID 175666786
(5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 18806705
ethyl 1-[5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 4700606
2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 4701103
1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 4700794
N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 5172492
1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 6193148

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4700605) is 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CC1CCCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCOCC4)c3)S2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is MSAZPIHYDCJUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S2/c1-21-7-6-12-32(19-21)29-30-28(35)26(39-29)18-23-20-34(24-9-3-2-4-10-24)31-27(23)22-8-5-11-25(17-22)40(36,37)33-13-15-38-16-14-33/h2-5,8-11,17-18,20-21H,6-7,12-16,19H2,1H3.
What are the key properties of 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 577.73 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4700605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).