N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide

C26H25N3O6S2 — CID 11214832

IUPACN-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide
SMILESCOc1ccc(CCO)cc1Oc1nnc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3)cc2)s1
InChIInChI=1S/C26H25N3O6S2/c1-34-22-12-9-18(13-14-30)15-23(22)35-25-28-29-26(36-25)37(32,33)17-20-7-10-21(11-8-20)24(31)27-16-19-5-3-2-4-6-19/h2-12,15,30H,13-14,16-17H2,1H3,(H,27,31)
InChIKeyQROSJSSFMQNYJH-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.78
Rot. Bonds11

About N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide

N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide (PubChem CID 11214832) has the molecular formula C26H25N3O6S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide
PubChem CID11214832
Molecular FormulaC26H25N3O6S2
Molecular Weight539.64 g/mol
Exact Mass539.12
IUPAC NameN-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide
SMILESCOc1ccc(CCO)cc1Oc1nnc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3)cc2)s1
InChIInChI=1S/C26H25N3O6S2/c1-34-22-12-9-18(13-14-30)15-23(22)35-25-28-29-26(36-25)37(32,33)17-20-7-10-21(11-8-20)24(31)27-16-19-5-3-2-4-6-19/h2-12,15,30H,13-14,16-17H2,1H3,(H,27,31)
InChIKeyQROSJSSFMQNYJH-UHFFFAOYSA-N
XLogP3.78
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide?
The IUPAC name of N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide (CID 11214832) is N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide.
What is the SMILES notation for N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide?
The canonical SMILES for N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide is COc1ccc(CCO)cc1Oc1nnc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3)cc2)s1.
What is the InChIKey of N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide?
The InChIKey is QROSJSSFMQNYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S2/c1-34-22-12-9-18(13-14-30)15-23(22)35-25-28-29-26(36-25)37(32,33)17-20-7-10-21(11-8-20)24(31)27-16-19-5-3-2-4-6-19/h2-12,15,30H,13-14,16-17H2,1H3,(H,27,31).
What are the key properties of N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide?
N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide has a molecular weight of 539.64 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[5-[5-(2-hydroxyethyl)-2-methoxyphenoxy]-1,3,4-thiadiazol-2-yl]sulfonylmethyl]benzamide is sourced from PubChem (CID 11214832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).