4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

C27H29N5O4S2 — CID 98149060

About 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 98149060) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 98149060
• Molecular Formula: C27H29N5O4S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)S2)C[C@@H](C)O1
• InChI: InChI=1S/C27H29N5O4S2/c1-18-15-31(16-19(2)36-18)27-28-26(33)24(37-27)14-21-17-32(22-8-6-5-7-9-22)29-25(21)20-10-12-23(13-11-20)38(34,35)30(3)4/h5-14,17-19H,15-16H2,1-4H3/b24-14-/t18-,19-/m1/s1
• InChIKey: VCVLUHHNFKQZQR-MGPOACGJSA-N
• XLogP: 3.87
• TPSA: 97.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 98149060) is 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)S2)C[C@@H](C)O1.

What is the InChIKey of 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is VCVLUHHNFKQZQR-MGPOACGJSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c1-18-15-31(16-19(2)36-18)27-28-26(33)24(37-27)14-21-17-32(22-8-6-5-7-9-22)29-25(21)20-10-12-23(13-11-20)38(34,35)30(3)4/h5-14,17-19H,15-16H2,1-4H3/b24-14-/t18-,19-/m1/s1.

What are the key properties of 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 551.69 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 98149060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).