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

C27H28N6O3S — CID 44556190

IUPACN-(4,5-dimethyl-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)c2C)cc1
InChIInChI=1S/C27H28N6O3S/c1-5-8-24-23(27-28-16-29-33(27)19(4)30-24)15-20-11-13-21(14-12-20)22-9-6-7-10-25(22)37(34,35)32-26-17(2)18(3)36-31-26/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,31,32)
InChIKeyDMDOSVRORFLFJB-UHFFFAOYSA-N
MW516.63 g/mol
LogP5.05
Rot. Bonds8

About N-(4,5-dimethyl-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-(4,5-dimethyl-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 44556190) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-(4,5-dimethyl-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-(4,5-dimethyl-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 CID44556190
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-(4,5-dimethyl-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)c2C)cc1
InChIInChI=1S/C27H28N6O3S/c1-5-8-24-23(27-28-16-29-33(27)19(4)30-24)15-20-11-13-21(14-12-20)22-9-6-7-10-25(22)37(34,35)32-26-17(2)18(3)36-31-26/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,31,32)
InChIKeyDMDOSVRORFLFJB-UHFFFAOYSA-N
XLogP5.05
TPSA115.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-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-(4,5-dimethyl-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 44556190) is N-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-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)c2C)cc1.
What is the InChIKey of N-(4,5-dimethyl-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 DMDOSVRORFLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-5-8-24-23(27-28-16-29-33(27)19(4)30-24)15-20-11-13-21(14-12-20)22-9-6-7-10-25(22)37(34,35)32-26-17(2)18(3)36-31-26/h6-7,9-14,16H,5,8,15H2,1-4H3,(H,31,32).
What are the key properties of N-(4,5-dimethyl-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-(4,5-dimethyl-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 516.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-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 44556190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).