N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide

C26H17FN6O3S2 — CID 154954547

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide
SMILESNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3ccc4ocnc4c3)c2F)n1
InChIInChI=1S/C26H17FN6O3S2/c27-22-17(7-4-8-18(22)33-38(34,35)16-9-10-21-20(13-16)30-14-36-21)23-24(19-11-12-29-26(28)31-19)37-25(32-23)15-5-2-1-3-6-15/h1-14,33H,(H2,28,29,31)
InChIKeyHXJZLHOTHYIAJF-UHFFFAOYSA-N
MW544.59 g/mol
LogP5.60
Rot. Bonds6

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 154954547) has the molecular formula C26H17FN6O3S2 and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID154954547
Molecular FormulaC26H17FN6O3S2
Molecular Weight544.59 g/mol
Exact Mass544.08
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide
SMILESNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3ccc4ocnc4c3)c2F)n1
InChIInChI=1S/C26H17FN6O3S2/c27-22-17(7-4-8-18(22)33-38(34,35)16-9-10-21-20(13-16)30-14-36-21)23-24(19-11-12-29-26(28)31-19)37-25(32-23)15-5-2-1-3-6-15/h1-14,33H,(H2,28,29,31)
InChIKeyHXJZLHOTHYIAJF-UHFFFAOYSA-N
XLogP5.60
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 10410986
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4526540
5-(4-fluorophenyl)-N-[2-methoxy-5-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]phenyl]-1,3-oxazol-2-amine
CID 18439702
N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
CID 25120278
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
CID 58236772
N-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-1,3-benzoxazol-2-amine
CID 69063398
N-{3-[2-Amino-5-(2-{[3-(1,3-oxazol-5-yl)phenyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}-2,6-difluorobenzamide
CID 86652776
5-fluoro-4-N-(7-methyl-1,3-benzoxazol-5-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 151710860
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 24070927
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25035418
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25036198
1-(1,3-benzoxazol-2-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 134012098

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide (CID 154954547) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide is Nc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3ccc4ocnc4c3)c2F)n1.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is HXJZLHOTHYIAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN6O3S2/c27-22-17(7-4-8-18(22)33-38(34,35)16-9-10-21-20(13-16)30-14-36-21)23-24(19-11-12-29-26(28)31-19)37-25(32-23)15-5-2-1-3-6-15/h1-14,33H,(H2,28,29,31).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 544.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 154954547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).