N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide

C28H28N6O4S2 — CID 68768296

IUPACN-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
SMILESCc1ccc(C)c(CNC(=O)C(Cc2ccccc2)n2cc(COc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)c1
InChIInChI=1S/C28H28N6O4S2/c1-18-8-9-19(2)21(12-18)15-30-27(35)25(13-20-6-4-3-5-7-20)34-16-22(32-33-34)17-38-23-10-11-24-26(14-23)39-28(31-24)40(29,36)37/h3-12,14,16,25H,13,15,17H2,1-2H3,(H,30,35)(H2,29,36,37)
InChIKeyOJXHXQVRXKNABZ-UHFFFAOYSA-N
MW576.70 g/mol
LogP3.83
Rot. Bonds10

About N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide

N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide (PubChem CID 68768296) has the molecular formula C28H28N6O4S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
PubChem CID68768296
Molecular FormulaC28H28N6O4S2
Molecular Weight576.70 g/mol
Exact Mass576.16
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
SMILESCc1ccc(C)c(CNC(=O)C(Cc2ccccc2)n2cc(COc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)c1
InChIInChI=1S/C28H28N6O4S2/c1-18-8-9-19(2)21(12-18)15-30-27(35)25(13-20-6-4-3-5-7-20)34-16-22(32-33-34)17-38-23-10-11-24-26(14-23)39-28(31-24)40(29,36)37/h3-12,14,16,25H,13,15,17H2,1-2H3,(H,30,35)(H2,29,36,37)
InChIKeyOJXHXQVRXKNABZ-UHFFFAOYSA-N
XLogP3.83
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide (CID 68768296) is N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide is Cc1ccc(C)c(CNC(=O)C(Cc2ccccc2)n2cc(COc3ccc4nc(S(N)(=O)=O)sc4c3)nn2)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?
The InChIKey is OJXHXQVRXKNABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S2/c1-18-8-9-19(2)21(12-18)15-30-27(35)25(13-20-6-4-3-5-7-20)34-16-22(32-33-34)17-38-23-10-11-24-26(14-23)39-28(31-24)40(29,36)37/h3-12,14,16,25H,13,15,17H2,1-2H3,(H,30,35)(H2,29,36,37).
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide has a molecular weight of 576.70 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide is sourced from PubChem (CID 68768296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).