(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

C22H25N7O5S — CID 134559004

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2cnc(C)cn2)nnc1-c1cc(C)on1
InChIInChI=1S/C22H25N7O5S/c1-13-11-24-16(12-23-13)10-15(3)35(30,31)28-22-26-25-21(17-9-14(2)34-27-17)29(22)20-18(32-4)7-6-8-19(20)33-5/h6-9,11-12,15H,10H2,1-5H3,(H,26,28)/t15-/m0/s1
InChIKeyPSFYEOMWHORNMB-HNNXBMFYSA-N
MW499.55 g/mol
LogP2.72
Rot. Bonds9

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (PubChem CID 134559004) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
PubChem CID134559004
Molecular FormulaC22H25N7O5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2cnc(C)cn2)nnc1-c1cc(C)on1
InChIInChI=1S/C22H25N7O5S/c1-13-11-24-16(12-23-13)10-15(3)35(30,31)28-22-26-25-21(17-9-14(2)34-27-17)29(22)20-18(32-4)7-6-8-19(20)33-5/h6-9,11-12,15H,10H2,1-5H3,(H,26,28)/t15-/m0/s1
InChIKeyPSFYEOMWHORNMB-HNNXBMFYSA-N
XLogP2.72
TPSA147.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide with MolForge

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541987
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701582
(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134543187
N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542125
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771237
N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543069
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542140
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543004
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;methanol;molecular hydrogen
CID 145191152
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 134542747
N-[4-(2,6-dimethoxyphenyl)-5-(5-ethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542682
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide (CID 134559004) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2cnc(C)cn2)nnc1-c1cc(C)on1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
The InChIKey is PSFYEOMWHORNMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-13-11-24-16(12-23-13)10-15(3)35(30,31)28-22-26-25-21(17-9-14(2)34-27-17)29(22)20-18(32-4)7-6-8-19(20)33-5/h6-9,11-12,15H,10H2,1-5H3,(H,26,28)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 499.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134559004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).