N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide

C26H25FN6O3S — CID 44556191

IUPACN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
SMILESCCCc1nc(C)n2ncnc2c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1
InChIInChI=1S/C26H25FN6O3S/c1-4-7-22-21(26-28-15-29-33(26)17(3)30-22)14-18-10-12-19(13-11-18)20-8-5-6-9-23(20)37(34,35)32-25-24(27)16(2)36-31-25/h5-6,8-13,15H,4,7,14H2,1-3H3,(H,31,32)
InChIKeyAXPHAMOOQRUUIT-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.88
Rot. Bonds8

About N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide

N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 44556191) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
PubChem CID44556191
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC NameN-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
SMILESCCCc1nc(C)n2ncnc2c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1
InChIInChI=1S/C26H25FN6O3S/c1-4-7-22-21(26-28-15-29-33(26)17(3)30-22)14-18-10-12-19(13-11-18)20-8-5-6-9-23(20)37(34,35)32-25-24(27)16(2)36-31-25/h5-6,8-13,15H,4,7,14H2,1-3H3,(H,31,32)
InChIKeyAXPHAMOOQRUUIT-UHFFFAOYSA-N
XLogP4.88
TPSA115.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-(4-((4-fluorobenzyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3,5-dimethylisoxazole-4-sulfonamide
CID 44118198
3-[5-[5-[4-(Trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 16067616
N-(4,5-Dimethyl-3-isoxazolyl)-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663189
N-(4,5-dimethyl-3-isoxazolyl)-N-[(2-methoxyethoxy)methyl]-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663201
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44555133
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
CID 44555134
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]-2-propylphenyl]benzenesulfonamide
CID 44556242
2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556357
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 67661634
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide
CID 67663090
4-[3-[3-(4-Fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole
CID 71287466
N-[2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]phenyl]sulfanyl-4-fluoro-5-methyl-1,2-oxazol-3-amine
CID 143918446

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide (CID 44556191) is N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide is CCCc1nc(C)n2ncnc2c1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2F)cc1.
What is the InChIKey of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is AXPHAMOOQRUUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-4-7-22-21(26-28-15-29-33(26)17(3)30-22)14-18-10-12-19(13-11-18)20-8-5-6-9-23(20)37(34,35)32-25-24(27)16(2)36-31-25/h5-6,8-13,15H,4,7,14H2,1-3H3,(H,31,32).
What are the key properties of N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide?
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 520.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44556191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).