4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide

C26H21FN4O2S2 — CID 90094845

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide
SMILESCc1cc(-c2ncc(NCc3ccc(S(N)(=O)=O)cc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H21FN4O2S2/c1-16-10-19(4-8-23(16)27)26-22(18-5-9-24-25(11-18)34-15-31-24)12-20(14-30-26)29-13-17-2-6-21(7-3-17)35(28,32)33/h2-12,14-15,29H,13H2,1H3,(H2,28,32,33)
InChIKeyPYQDCMRAOVIQEO-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.73
Rot. Bonds6

About 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide (PubChem CID 90094845) has the molecular formula C26H21FN4O2S2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide
PubChem CID90094845
Molecular FormulaC26H21FN4O2S2
Molecular Weight504.61 g/mol
Exact Mass504.11
IUPAC Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide
SMILESCc1cc(-c2ncc(NCc3ccc(S(N)(=O)=O)cc3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H21FN4O2S2/c1-16-10-19(4-8-23(16)27)26-22(18-5-9-24-25(11-18)34-15-31-24)12-20(14-30-26)29-13-17-2-6-21(7-3-17)35(28,32)33/h2-12,14-15,29H,13H2,1H3,(H2,28,32,33)
InChIKeyPYQDCMRAOVIQEO-UHFFFAOYSA-N
XLogP5.73
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 123886434
6-(4-fluoro-3-methylphenyl)-N-[(4-isocyanophenyl)methyl]-5-quinoxalin-6-ylpyridin-3-amine
CID 123136244
6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 90094679
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
5-(1,3-benzothiazol-6-yl)-4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
CID 122510821
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(5-methyl-2-pyridinyl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-5-ylmethyl)pyridin-3-amine
CID 161099617
N-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenyl]acetamide;3-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]phenol;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine;6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-3-methylquinazolin-4-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methylquinazolin-4-one;3-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]quinazolin-4-one
CID 159968992
4-fluoro-N-[5-[(4-fluorophenyl)methylamino]-2-pyridinyl]-3-methylbenzenesulfonamide
CID 113027151
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(isoquinolin-5-ylmethyl)pyridin-3-amine;N-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenyl]acetamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine;6-[2-(3-cyclopropylphenyl)-3-pyridinyl]-3-methylquinazolin-4-one;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methylquinazolin-4-one;3-methyl-6-[2-(3-methylphenyl)-3-pyridinyl]quinazolin-4-one
CID 159491230
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-morpholin-4-ylphenyl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[[4-(oxan-4-yloxy)phenyl]methyl]pyridin-3-amine;2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methylphenoxy]ethanol;6-[2-(4-fluoro-3-methylphenyl)-5-pyrazol-1-yl-3-pyridinyl]-1,3-benzothiazole;6-[2-(4-fluoro-3-methylphenyl)-5-[[4-(sulfinatoamino)phenyl]methylamino]-3-pyridinyl]-1,3-benzothiazole
CID 159734251
4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
CID 107803700
3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide
CID 167881522

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide (CID 90094845) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide is Cc1cc(-c2ncc(NCc3ccc(S(N)(=O)=O)cc3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide?
The InChIKey is PYQDCMRAOVIQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S2/c1-16-10-19(4-8-23(16)27)26-22(18-5-9-24-25(11-18)34-15-31-24)12-20(14-30-26)29-13-17-2-6-21(7-3-17)35(28,32)33/h2-12,14-15,29H,13H2,1H3,(H2,28,32,33).
What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide?
4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide has a molecular weight of 504.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 90094845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).