5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide

C23H27FN4O3S2 — CID 89493955

IUPAC5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(F)cc1C
InChIInChI=1S/C23H27FN4O3S2/c1-14-11-21(24)25-13-18(14)28-33(29,30)20-12-16(9-10-19(20)31-3)22-15(2)26-23(32-22)27-17-7-5-4-6-8-17/h9-13,17,28H,4-8H2,1-3H3,(H,26,27)
InChIKeyBPIUXKSGNONTCS-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.52
Rot. Bonds7

About 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide

5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide (PubChem CID 89493955) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
PubChem CID89493955
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(F)cc1C
InChIInChI=1S/C23H27FN4O3S2/c1-14-11-21(24)25-13-18(14)28-33(29,30)20-12-16(9-10-19(20)31-3)22-15(2)26-23(32-22)27-17-7-5-4-6-8-17/h9-13,17,28H,4-8H2,1-3H3,(H,26,27)
InChIKeyBPIUXKSGNONTCS-UHFFFAOYSA-N
XLogP5.52
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide (CID 89493955) is 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(NC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(F)cc1C.
What is the InChIKey of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
The InChIKey is BPIUXKSGNONTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-14-11-21(24)25-13-18(14)28-33(29,30)20-12-16(9-10-19(20)31-3)22-15(2)26-23(32-22)27-17-7-5-4-6-8-17/h9-13,17,28H,4-8H2,1-3H3,(H,26,27).
What are the key properties of 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide?
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide has a molecular weight of 490.63 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(6-fluoro-4-methyl-3-pyridinyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 89493955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).